[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

C75H85Cl3F7N17O5 — CID 157157901

IUPAC[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
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)C4CCCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)C4CCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1F)n1cnc2ccc(N3CCN(C(=O)C4CCCN4)CC3)cc21
InChIInChI=1S/C26H30ClF3N6O2.C25H28ClF3N6O2.C24H27ClFN5O/c1-16(20-7-5-17(27)12-21(20)26(28,29)30)36-24-13-18(6-8-22(24)32-33-36)34-10-11-35(19(14-34)15-37)25(38)23-4-2-3-9-31-23;1-15(19-6-4-16(26)11-20(19)25(27,28)29)35-23-12-17(5-7-21(23)31-32-35)33-9-10-34(18(13-33)14-36)24(37)22-3-2-8-30-22;1-16(19-6-4-17(25)13-20(19)26)31-15-28-21-7-5-18(14-23(21)31)29-9-11-30(12-10-29)24(32)22-3-2-8-27-22/h5-8,12-13,16,19,23,31,37H,2-4,9-11,14-15H2,1H3;4-7,11-12,15,18,22,30,36H,2-3,8-10,13-14H2,1H3;4-7,13-16,22,27H,2-3,8-12H2,1H3/t16?,19-,23?;15?,18-,22?;/m00./s1
InChIKeyAMAKYIKGLVYYBK-VBQRDMBPSA-N
MW1543.96 g/mol
LogP11.18
Rot. Bonds14

About [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

[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 (PubChem CID 157157901) has the molecular formula C75H85Cl3F7N17O5 and a molecular weight of 1543.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157157901
Molecular FormulaC75H85Cl3F7N17O5
Molecular Weight1543.96 g/mol
Exact Mass1541.59
IUPAC Name[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
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)C4CCCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)C4CCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1F)n1cnc2ccc(N3CCN(C(=O)C4CCCN4)CC3)cc21
InChIInChI=1S/C26H30ClF3N6O2.C25H28ClF3N6O2.C24H27ClFN5O/c1-16(20-7-5-17(27)12-21(20)26(28,29)30)36-24-13-18(6-8-22(24)32-33-36)34-10-11-35(19(14-34)15-37)25(38)23-4-2-3-9-31-23;1-15(19-6-4-16(26)11-20(19)25(27,28)29)35-23-12-17(5-7-21(23)31-32-35)33-9-10-34(18(13-33)14-36)24(37)22-3-2-8-30-22;1-16(19-6-4-17(25)13-20(19)26)31-15-28-21-7-5-18(14-23(21)31)29-9-11-30(12-10-29)24(32)22-3-2-8-27-22/h5-8,12-13,16,19,23,31,37H,2-4,9-11,14-15H2,1H3;4-7,11-12,15,18,22,30,36H,2-3,8-10,13-14H2,1H3;4-7,13-16,22,27H,2-3,8-12H2,1H3/t16?,19-,23?;15?,18-,22?;/m00./s1
InChIKeyAMAKYIKGLVYYBK-VBQRDMBPSA-N
XLogP11.18
TPSA226.44 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.96
LogP ≤ 511.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze [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 with MolForge

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Related Compounds

[(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 89665749
[(2S)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 89665754
[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-piperidin-2-ylmethanone
CID 123165053
[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 123302205
[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 123816400
[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 123839268
[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 130444295
[4-[3-[1-[4-Chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 130444300
[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
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)C4CCCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(N3CCN(C(=O)C4CCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1F)n1cnc2ccc(N3CCN(C(=O)C4CCCN4)CC3)cc21.
What is the InChIKey of [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?
The InChIKey is AMAKYIKGLVYYBK-VBQRDMBPSA-N. The full InChI is InChI=1S/C26H30ClF3N6O2.C25H28ClF3N6O2.C24H27ClFN5O/c1-16(20-7-5-17(27)12-21(20)26(28,29)30)36-24-13-18(6-8-22(24)32-33-36)34-10-11-35(19(14-34)15-37)25(38)23-4-2-3-9-31-23;1-15(19-6-4-16(26)11-20(19)25(27,28)29)35-23-12-17(5-7-21(23)31-32-35)33-9-10-34(18(13-33)14-36)24(37)22-3-2-8-30-22;1-16(19-6-4-17(25)13-20(19)26)31-15-28-21-7-5-18(14-23(21)31)29-9-11-30(12-10-29)24(32)22-3-2-8-27-22/h5-8,12-13,16,19,23,31,37H,2-4,9-11,14-15H2,1H3;4-7,11-12,15,18,22,30,36H,2-3,8-10,13-14H2,1H3;4-7,13-16,22,27H,2-3,8-12H2,1H3/t16?,19-,23?;15?,18-,22?;/m00./s1.
What are the key properties of [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?
[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 has a molecular weight of 1543.96 g/mol, XLogP of 11.18, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157157901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).