N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide

C34H40ClN5O3 — CID 58812632

About N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide

N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 58812632) has the molecular formula C34H40ClN5O3 and a molecular weight of 602.18 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide
• PubChem CID: 58812632
• Molecular Formula: C34H40ClN5O3
• Molecular Weight: 602.18 g/mol
• Exact Mass: 601.28
• IUPAC Name: N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@H](CCN1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2ccccc2o1
• InChI: InChI=1S/C34H40ClN5O3/c35-27-12-10-25(11-13-27)20-28(38-33(42)32-21-30(41)29-8-4-5-9-31(29)43-32)14-17-39-18-15-34(16-19-39,22-40-24-36-23-37-40)26-6-2-1-3-7-26/h4-5,8-13,21,23-24,26,28H,1-3,6-7,14-20,22H2,(H,38,42)/t28-/m1/s1
• InChIKey: GNXPICOWMJHTIU-MUUNZHRXSA-N
• XLogP: 6.13
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.18
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide (CID 58812632) is N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide is O=C(N[C@H](CCN1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2ccccc2o1.

What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide?

The InChIKey is GNXPICOWMJHTIU-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H40ClN5O3/c35-27-12-10-25(11-13-27)20-28(38-33(42)32-21-30(41)29-8-4-5-9-31(29)43-32)14-17-39-18-15-34(16-19-39,22-40-24-36-23-37-40)26-6-2-1-3-7-26/h4-5,8-13,21,23-24,26,28H,1-3,6-7,14-20,22H2,(H,38,42)/t28-/m1/s1.

What are the key properties of N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide?

N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 602.18 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58812632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).