N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide

C35H42ClN5O5S — CID 58812593

About N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6-methylsulfonyl-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]-6-methylsulfonyl-4-oxochromene-2-carboxamide (PubChem CID 58812593) has the molecular formula C35H42ClN5O5S and a molecular weight of 680.27 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]-6-methylsulfonyl-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]-6-methylsulfonyl-4-oxochromene-2-carboxamide
• PubChem CID: 58812593
• Molecular Formula: C35H42ClN5O5S
• Molecular Weight: 680.27 g/mol
• Exact Mass: 679.26
• IUPAC Name: N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6-methylsulfonyl-4-oxochromene-2-carboxamide
• SMILES: CS(=O)(=O)c1ccc2oc(C(=O)N[C@H](CCN3CCC(Cn4cncn4)(C4CCCCC4)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1
• InChI: InChI=1S/C35H42ClN5O5S/c1-47(44,45)29-11-12-32-30(20-29)31(42)21-33(46-32)34(43)39-28(19-25-7-9-27(36)10-8-25)13-16-40-17-14-35(15-18-40,22-41-24-37-23-38-41)26-5-3-2-4-6-26/h7-12,20-21,23-24,26,28H,2-6,13-19,22H2,1H3,(H,39,43)/t28-/m1/s1
• InChIKey: HRDRJYCNBGOKQP-MUUNZHRXSA-N
• XLogP: 5.54
• TPSA: 127.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.27
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-6-methylsulfonyl-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]-6-methylsulfonyl-4-oxochromene-2-carboxamide (CID 58812593) is N-[(2S)-1-(4-chlorophenyl)-4-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-2-yl]-6-methylsulfonyl-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]-6-methylsulfonyl-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]-6-methylsulfonyl-4-oxochromene-2-carboxamide is CS(=O)(=O)c1ccc2oc(C(=O)N[C@H](CCN3CCC(Cn4cncn4)(C4CCCCC4)CC3)Cc3ccc(Cl)cc3)cc(=O)c2c1.

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]-6-methylsulfonyl-4-oxochromene-2-carboxamide?

The InChIKey is HRDRJYCNBGOKQP-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H42ClN5O5S/c1-47(44,45)29-11-12-32-30(20-29)31(42)21-33(46-32)34(43)39-28(19-25-7-9-27(36)10-8-25)13-16-40-17-14-35(15-18-40,22-41-24-37-23-38-41)26-5-3-2-4-6-26/h7-12,20-21,23-24,26,28H,2-6,13-19,22H2,1H3,(H,39,43)/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]-6-methylsulfonyl-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]-6-methylsulfonyl-4-oxochromene-2-carboxamide has a molecular weight of 680.27 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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]-6-methylsulfonyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58812593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).