4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide

C35H46ClN7O2 — CID 68529243

About 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide

4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide (PubChem CID 68529243) has the molecular formula C35H46ClN7O2 and a molecular weight of 632.25 g/mol. Its IUPAC name is 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide
• PubChem CID: 68529243
• Molecular Formula: C35H46ClN7O2
• Molecular Weight: 632.25 g/mol
• Exact Mass: 631.34
• IUPAC Name: 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide
• SMILES: O=C(Nc1ccccc1)N1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1
• InChI: InChI=1S/C35H46ClN7O2/c36-29-13-11-27(12-14-29)23-32(39-31-15-19-42(20-16-31)34(45)40-30-9-5-2-6-10-30)33(44)41-21-17-35(18-22-41,24-43-26-37-25-38-43)28-7-3-1-4-8-28/h2,5-6,9-14,25-26,28,31-32,39H,1,3-4,7-8,15-24H2,(H,40,45)/t32-/m1/s1
• InChIKey: GSOFADSRASZDRT-JGCGQSQUSA-N
• XLogP: 6.02
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.25
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide?

The IUPAC name of 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide (CID 68529243) is 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide?

The canonical SMILES for 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide is O=C(Nc1ccccc1)N1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1.

What is the InChIKey of 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide?

The InChIKey is GSOFADSRASZDRT-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H46ClN7O2/c36-29-13-11-27(12-14-29)23-32(39-31-15-19-42(20-16-31)34(45)40-30-9-5-2-6-10-30)33(44)41-21-17-35(18-22-41,24-43-26-37-25-38-43)28-7-3-1-4-8-28/h2,5-6,9-14,25-26,28,31-32,39H,1,3-4,7-8,15-24H2,(H,40,45)/t32-/m1/s1.

What are the key properties of 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide?

4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide has a molecular weight of 632.25 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 68529243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).