[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile

C99H106Cl7F3N22O4 — CID 158284059

About [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile

[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile (PubChem CID 158284059) has the molecular formula C99H106Cl7F3N22O4 and a molecular weight of 1973.25 g/mol. Its IUPAC name is [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile.

Molecular Properties

• Compound Name: [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile
• PubChem CID: 158284059
• Molecular Formula: C99H106Cl7F3N22O4
• Molecular Weight: 1973.25 g/mol
• Exact Mass: 1968.65
• IUPAC Name: [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile
• SMILES: CC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ccc(C3=CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)[C@H](C)C3)cc21
• InChI: InChI=1S/C26H25Cl2N5O.C26H27ClF3N5O.C24H28Cl2N6O.C23H26Cl2N6O/c1-16(20-7-5-19(27)14-22(20)28)33-25-13-18(4-6-21(25)24(15-29)31-33)17-8-11-32(12-9-17)26(34)23-3-2-10-30-23;1-16(20-7-6-19(27)15-21(20)26(28,29)30)35-24-14-18(5-8-22(24)32-33-35)17-9-12-34(13-10-17)25(36)23-4-2-3-11-31-23;1-15-14-30(10-11-31(15)24(33)22-4-3-9-27-22)18-6-8-21-23(13-18)32(29-28-21)16(2)19-7-5-17(25)12-20(19)26;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/h4-8,13-14,16,23,30H,2-3,9-12H2,1H3;5-9,14-16,23,31H,2-4,10-13H2,1H3;5-8,12-13,15-16,22,27H,3-4,9-11,14H2,1-2H3;4-7,13-15,21,26H,2-3,8-12H2,1H3/t2*16?,23-;15-,16?,22-;15?,21-/m1111/s1
• InChIKey: GKOBTQLPGLPDPT-WKGJOMHDSA-N
• XLogP: 18.55
• TPSA: 269.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1973.25
LogP ≤ 5	18.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile?

The IUPAC name of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile (CID 158284059) is [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile.

What is the SMILES notation for [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile?

The canonical SMILES for [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile is CC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ccc(C3=CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)[C@H](C)C3)cc21.

What is the InChIKey of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile?

The InChIKey is GKOBTQLPGLPDPT-WKGJOMHDSA-N. The full InChI is InChI=1S/C26H25Cl2N5O.C26H27ClF3N5O.C24H28Cl2N6O.C23H26Cl2N6O/c1-16(20-7-5-19(27)14-22(20)28)33-25-13-18(4-6-21(25)24(15-29)31-33)17-8-11-32(12-9-17)26(34)23-3-2-10-30-23;1-16(20-7-6-19(27)15-21(20)26(28,29)30)35-24-14-18(5-8-22(24)32-33-35)17-9-12-34(13-10-17)25(36)23-4-2-3-11-31-23;1-15-14-30(10-11-31(15)24(33)22-4-3-9-27-22)18-6-8-21-23(13-18)32(29-28-21)16(2)19-7-5-17(25)12-20(19)26;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/h4-8,13-14,16,23,30H,2-3,9-12H2,1H3;5-9,14-16,23,31H,2-4,10-13H2,1H3;5-8,12-13,15-16,22,27H,3-4,9-11,14H2,1-2H3;4-7,13-15,21,26H,2-3,8-12H2,1H3/t2*16?,23-;15-,16?,22-;15?,21-/m1111/s1.

What are the key properties of [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile?

[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile has a molecular weight of 1973.25 g/mol, XLogP of 18.55, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;1-[1-(2,4-dichlorophenyl)ethyl]-6-[1-[(2R)-pyrrolidine-2-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]indazole-3-carbonitrile is sourced from PubChem (CID 158284059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).