N-[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C33H43ClN6O — CID 142941658

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

N-[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 142941658) has the molecular formula C33H43ClN6O and a molecular weight of 575.20 g/mol. Its IUPAC name is N-[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 142941658
• Molecular Formula: C33H43ClN6O
• Molecular Weight: 575.20 g/mol
• Exact Mass: 574.32
• IUPAC Name: N-[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: O=C(N[C@H](Cc1ccc(Cl)cc1)CN1CCC(Cn2cncn2)(C2CCCCC2)CC1)C1Cc2ccccc2CN1
• InChI: InChI=1S/C33H43ClN6O/c34-29-12-10-25(11-13-29)18-30(38-32(41)31-19-26-6-4-5-7-27(26)20-36-31)21-39-16-14-33(15-17-39,22-40-24-35-23-37-40)28-8-2-1-3-9-28/h4-7,10-13,23-24,28,30-31,36H,1-3,8-9,14-22H2,(H,38,41)/t30-,31?/m1/s1
• InChIKey: WTXJMHCYZUADDP-PBBFAOSKSA-N
• XLogP: 5.04
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.20
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 142941658) is N-[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

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

The canonical SMILES for N-[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)CN1CCC(Cn2cncn2)(C2CCCCC2)CC1)C1Cc2ccccc2CN1.

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

The InChIKey is WTXJMHCYZUADDP-PBBFAOSKSA-N. The full InChI is InChI=1S/C33H43ClN6O/c34-29-12-10-25(11-13-29)18-30(38-32(41)31-19-26-6-4-5-7-27(26)20-36-31)21-39-16-14-33(15-17-39,22-40-24-35-23-37-40)28-8-2-1-3-9-28/h4-7,10-13,23-24,28,30-31,36H,1-3,8-9,14-22H2,(H,38,41)/t30-,31?/m1/s1.

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

N-[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 575.20 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(4-chlorophenyl)-3-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 142941658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).