4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C44H42Br2ClN9O2 — CID 11263098

About 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 11263098) has the molecular formula C44H42Br2ClN9O2 and a molecular weight of 924.14 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 11263098
• Molecular Formula: C44H42Br2ClN9O2
• Molecular Weight: 924.14 g/mol
• Exact Mass: 921.15
• IUPAC Name: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1.NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
• InChI: InChI=1S/C27H31Br2ClN4O2.C17H11N5/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36;18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h12-17,25H,1-11H2,(H2,31,36);1-8,11-12,17H/t25-;/m1./s1
• InChIKey: PPSGAIVHVNXCGU-VQIWEWKSSA-N
• XLogP: 8.57
• TPSA: 157.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.14
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 11263098) is 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1.NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.

What is the InChIKey of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is PPSGAIVHVNXCGU-VQIWEWKSSA-N. The full InChI is InChI=1S/C27H31Br2ClN4O2.C17H11N5/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36;18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h12-17,25H,1-11H2,(H2,31,36);1-8,11-12,17H/t25-;/m1./s1.

What are the key properties of 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 924.14 g/mol, XLogP of 8.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile;4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 11263098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).