N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide

C33H34ClF2N5O4 — CID 58733098

About N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide (PubChem CID 58733098) has the molecular formula C33H34ClF2N5O4 and a molecular weight of 638.12 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide
• PubChem CID: 58733098
• Molecular Formula: C33H34ClF2N5O4
• Molecular Weight: 638.12 g/mol
• Exact Mass: 637.23
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2cc(F)cc(F)c2o1
• InChI: InChI=1S/C33H34ClF2N5O4/c34-23-8-6-21(7-9-23)14-27(39-31(43)29-17-28(42)25-15-24(35)16-26(36)30(25)45-29)32(44)40-12-10-33(11-13-40,18-41-20-37-19-38-41)22-4-2-1-3-5-22/h6-9,15-17,19-20,22,27H,1-5,10-14,18H2,(H,39,43)/t27-/m1/s1
• InChIKey: RFRRYDNOWYQTDB-HHHXNRCGSA-N
• XLogP: 5.55
• TPSA: 110.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.12
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide (CID 58733098) is N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2cc(F)cc(F)c2o1.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide?

The InChIKey is RFRRYDNOWYQTDB-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H34ClF2N5O4/c34-23-8-6-21(7-9-23)14-27(39-31(43)29-17-28(42)25-15-24(35)16-26(36)30(25)45-29)32(44)40-12-10-33(11-13-40,18-41-20-37-19-38-41)22-4-2-1-3-5-22/h6-9,15-17,19-20,22,27H,1-5,10-14,18H2,(H,39,43)/t27-/m1/s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide?

N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide has a molecular weight of 638.12 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-6,8-difluoro-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58733098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).