[(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

C99H112Cl4F8N22O7 — CID 159298113

IUPAC[(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21.C[C@H](c1ccc(Cl)cc1F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCN4)[C@H](CO)C3)cc21
InChIInChI=1S/C27H31ClF3N5O2.C26H29ClF3N5O2.C23H26ClFN6O2.C23H26ClFN6O/c1-17(21-7-5-18(28)12-22(21)27(29,30)31)36-16-33-23-8-6-19(13-25(23)36)34-10-11-35(20(14-34)15-37)26(38)24-4-2-3-9-32-24;1-16(20-6-4-17(27)11-21(20)26(28,29)30)35-15-32-22-7-5-18(12-24(22)35)33-9-10-34(19(13-33)14-36)25(37)23-3-2-8-31-23;1-14(18-4-2-15(24)10-19(18)25)31-22-11-16(3-5-20(22)27-28-31)29-8-9-30(17(12-29)13-32)23(33)21-6-7-26-21;1-15(18-6-4-16(24)13-19(18)25)31-22-14-17(5-7-20(22)27-28-31)29-9-11-30(12-10-29)23(32)21-3-2-8-26-21/h5-8,12-13,16-17,20,24,32,37H,2-4,9-11,14-15H2,1H3;4-7,11-12,15-16,19,23,31,36H,2-3,8-10,13-14H2,1H3;2-5,10-11,14,17,21,26,32H,6-9,12-13H2,1H3;4-7,13-15,21,26H,2-3,8-12H2,1H3/t17?,20-,24+;16?,19-,23+;14-,17+,21-;15?,21-/m0011/s1
InChIKeyLAZGTBZTJXUUHA-ZFZAQBPISA-N
MW2015.93 g/mol
LogP13.99
Rot. Bonds19

About [(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

[(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 159298113) has the molecular formula C99H112Cl4F8N22O7 and a molecular weight of 2015.93 g/mol. Its IUPAC name is [(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID159298113
Molecular FormulaC99H112Cl4F8N22O7
Molecular Weight2015.93 g/mol
Exact Mass2012.77
IUPAC Name[(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21.C[C@H](c1ccc(Cl)cc1F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCN4)[C@H](CO)C3)cc21
InChIInChI=1S/C27H31ClF3N5O2.C26H29ClF3N5O2.C23H26ClFN6O2.C23H26ClFN6O/c1-17(21-7-5-18(28)12-22(21)27(29,30)31)36-16-33-23-8-6-19(13-25(23)36)34-10-11-35(20(14-34)15-37)26(38)24-4-2-3-9-32-24;1-16(20-6-4-17(27)11-21(20)26(28,29)30)35-15-32-22-7-5-18(12-24(22)35)33-9-10-34(19(13-33)14-36)25(37)23-3-2-8-31-23;1-14(18-4-2-15(24)10-19(18)25)31-22-11-16(3-5-20(22)27-28-31)29-8-9-30(17(12-29)13-32)23(33)21-6-7-26-21;1-15(18-6-4-16(24)13-19(18)25)31-22-14-17(5-7-20(22)27-28-31)29-9-11-30(12-10-29)23(32)21-3-2-8-26-21/h5-8,12-13,16-17,20,24,32,37H,2-4,9-11,14-15H2,1H3;4-7,11-12,15-16,19,23,31,36H,2-3,8-10,13-14H2,1H3;2-5,10-11,14,17,21,26,32H,6-9,12-13H2,1H3;4-7,13-15,21,26H,2-3,8-12H2,1H3/t17?,20-,24+;16?,19-,23+;14-,17+,21-;15?,21-/m0011/s1
InChIKeyLAZGTBZTJXUUHA-ZFZAQBPISA-N
XLogP13.99
TPSA300.07 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002015.93
LogP ≤ 513.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze [(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone with MolForge

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Related Compounds

[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 157157900
[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 157157901
(1-aminocyclohexyl)-[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[(2S)-4-[3-[1-(4-chloro-2-methylphenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[1-[(2,4-dichlorophenyl)methyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone
CID 157532943
[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-1-(2-hydroxyethyl)piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-1-methylpiperidin-2-yl]methanone;[(3R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 158505042
[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[1-(2-hydroxyethyl)piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-(1-methylpiperidin-2-yl)methanone;[(3R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-piperidin-2-ylmethanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone
CID 158505043
(1-aminocyclopentyl)-[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-piperidin-2-ylmethanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone;[(3S)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 158701588
(1-aminocyclopentyl)-[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(3S)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 158701589
azetidin-2-yl-[4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-pyrrolidin-2-ylmethanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 159298112
[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(3S)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-(2-methylpiperidin-2-yl)methanone
CID 159873230
(1-aminocyclohexyl)-[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[(2,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone
CID 160560652
(1-aminocyclohexyl)-[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[(2,4-dichlorophenyl)methyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone
CID 160623642
(1-aminocyclopentyl)-[(2R)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone;(1-aminocyclopentyl)-[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[(3S)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(3S)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone;[4-[3-[1-(2,4-dichlorophenyl)-2,2,2-trifluoroethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 160664353

Frequently Asked Questions

What is the IUPAC name of [(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 159298113) is [(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is CC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21.C[C@H](c1ccc(Cl)cc1F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCN4)[C@H](CO)C3)cc21.
What is the InChIKey of [(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is LAZGTBZTJXUUHA-ZFZAQBPISA-N. The full InChI is InChI=1S/C27H31ClF3N5O2.C26H29ClF3N5O2.C23H26ClFN6O2.C23H26ClFN6O/c1-17(21-7-5-18(28)12-22(21)27(29,30)31)36-16-33-23-8-6-19(13-25(23)36)34-10-11-35(20(14-34)15-37)26(38)24-4-2-3-9-32-24;1-16(20-6-4-17(27)11-21(20)26(28,29)30)35-15-32-22-7-5-18(12-24(22)35)33-9-10-34(19(13-33)14-36)25(37)23-3-2-8-31-23;1-14(18-4-2-15(24)10-19(18)25)31-22-11-16(3-5-20(22)27-28-31)29-8-9-30(17(12-29)13-32)23(33)21-6-7-26-21;1-15(18-6-4-16(24)13-19(18)25)31-22-14-17(5-7-20(22)27-28-31)29-9-11-30(12-10-29)23(32)21-3-2-8-26-21/h5-8,12-13,16-17,20,24,32,37H,2-4,9-11,14-15H2,1H3;4-7,11-12,15-16,19,23,31,36H,2-3,8-10,13-14H2,1H3;2-5,10-11,14,17,21,26,32H,6-9,12-13H2,1H3;4-7,13-15,21,26H,2-3,8-12H2,1H3/t17?,20-,24+;16?,19-,23+;14-,17+,21-;15?,21-/m0011/s1.
What are the key properties of [(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
[(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 2015.93 g/mol, XLogP of 13.99, 19 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-azetidin-2-yl]-[(2S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]methanone;[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 159298113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).