(1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone

C102H114Cl7FN20O5 — CID 161432539

IUPAC(1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESCC(c1ccc(Cl)cc1Cl)n1ncc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2c(F)cc(C3=CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2ccc(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)cc21.Cc1ccc(C(C)n2nnc3ccc(C4=CCN(C(=O)C5(N)CCCCC5)CC4)cc32)c(Cl)c1
InChIInChI=1S/C27H32ClN5O.C26H31Cl2N5O2.C25H27Cl2N5O.C24H24Cl2FN5O/c1-18-6-8-22(23(28)16-18)19(2)33-25-17-21(7-9-24(25)30-31-33)20-10-14-32(15-11-20)26(34)27(29)12-4-3-5-13-27;1-17(22-8-6-19(27)12-23(22)28)33-25-13-20(7-5-18(25)14-30-33)31-10-11-32(21(15-31)16-34)26(35)24-4-2-3-9-29-24;1-16(20-7-6-19(26)15-21(20)27)32-24-14-18(5-8-22(24)29-30-32)17-9-12-31(13-10-17)25(33)23-4-2-3-11-28-23;1-14(18-5-4-17(25)13-19(18)26)32-22-12-16(11-20(27)23(22)29-30-32)15-6-9-31(10-7-15)24(33)21-3-2-8-28-21/h6-10,16-17,19H,3-5,11-15,29H2,1-2H3;5-8,12-14,17,21,24,29,34H,2-4,9-11,15-16H2,1H3;5-9,14-16,23,28H,2-4,10-13H2,1H3;4-6,11-14,21,28H,2-3,7-10H2,1H3/t;17?,21-,24+;16?,23-;14?,21-/m.011/s1
InChIKeyVYFDRVZTPULZGL-KNYAYVBMSA-N
MW1967.34 g/mol
LogP19.34
Rot. Bonds17

About (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone

(1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone (PubChem CID 161432539) has the molecular formula C102H114Cl7FN20O5 and a molecular weight of 1967.34 g/mol. Its IUPAC name is (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone.

Molecular Properties

Compound Name(1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
PubChem CID161432539
Molecular FormulaC102H114Cl7FN20O5
Molecular Weight1967.34 g/mol
Exact Mass1962.71
IUPAC Name(1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESCC(c1ccc(Cl)cc1Cl)n1ncc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2c(F)cc(C3=CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2ccc(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)cc21.Cc1ccc(C(C)n2nnc3ccc(C4=CCN(C(=O)C5(N)CCCCC5)CC4)cc32)c(Cl)c1
InChIInChI=1S/C27H32ClN5O.C26H31Cl2N5O2.C25H27Cl2N5O.C24H24Cl2FN5O/c1-18-6-8-22(23(28)16-18)19(2)33-25-17-21(7-9-24(25)30-31-33)20-10-14-32(15-11-20)26(34)27(29)12-4-3-5-13-27;1-17(22-8-6-19(27)12-23(22)28)33-25-13-20(7-5-18(25)14-30-33)31-10-11-32(21(15-31)16-34)26(35)24-4-2-3-9-29-24;1-16(20-7-6-19(26)15-21(20)27)32-24-14-18(5-8-22(24)29-30-32)17-9-12-31(13-10-17)25(33)23-4-2-3-11-28-23;1-14(18-5-4-17(25)13-19(18)26)32-22-12-16(11-20(27)23(22)29-30-32)15-6-9-31(10-7-15)24(33)21-3-2-8-28-21/h6-10,16-17,19H,3-5,11-15,29H2,1-2H3;5-8,12-14,17,21,24,29,34H,2-4,9-11,15-16H2,1H3;5-9,14-16,23,28H,2-4,10-13H2,1H3;4-6,11-14,21,28H,2-3,7-10H2,1H3/t;17?,21-,24+;16?,23-;14?,21-/m.011/s1
InChIKeyVYFDRVZTPULZGL-KNYAYVBMSA-N
XLogP19.34
TPSA276.77 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001967.34
LogP ≤ 519.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The IUPAC name of (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone (CID 161432539) is (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone.
What is the SMILES notation for (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The canonical SMILES for (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone is CC(c1ccc(Cl)cc1Cl)n1ncc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)[C@H](CO)C3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2c(F)cc(C3=CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2ccc(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)cc21.Cc1ccc(C(C)n2nnc3ccc(C4=CCN(C(=O)C5(N)CCCCC5)CC4)cc32)c(Cl)c1.
What is the InChIKey of (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The InChIKey is VYFDRVZTPULZGL-KNYAYVBMSA-N. The full InChI is InChI=1S/C27H32ClN5O.C26H31Cl2N5O2.C25H27Cl2N5O.C24H24Cl2FN5O/c1-18-6-8-22(23(28)16-18)19(2)33-25-17-21(7-9-24(25)30-31-33)20-10-14-32(15-11-20)26(34)27(29)12-4-3-5-13-27;1-17(22-8-6-19(27)12-23(22)28)33-25-13-20(7-5-18(25)14-30-33)31-10-11-32(21(15-31)16-34)26(35)24-4-2-3-9-29-24;1-16(20-7-6-19(26)15-21(20)27)32-24-14-18(5-8-22(24)29-30-32)17-9-12-31(13-10-17)25(33)23-4-2-3-11-28-23;1-14(18-5-4-17(25)13-19(18)26)32-22-12-16(11-20(27)23(22)29-30-32)15-6-9-31(10-7-15)24(33)21-3-2-8-28-21/h6-10,16-17,19H,3-5,11-15,29H2,1-2H3;5-8,12-14,17,21,24,29,34H,2-4,9-11,15-16H2,1H3;5-9,14-16,23,28H,2-4,10-13H2,1H3;4-6,11-14,21,28H,2-3,7-10H2,1H3/t;17?,21-,24+;16?,23-;14?,21-/m.011/s1.
What are the key properties of (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
(1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone has a molecular weight of 1967.34 g/mol, XLogP of 19.34, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclohexyl)-[4-[3-[1-(2-chloro-4-methylphenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]-7-fluorobenzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[(2S)-4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone is sourced from PubChem (CID 161432539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).