N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide

C33H35ClFN5O4 — CID 58733075

About N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-7-fluoro-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]-7-fluoro-4-oxochromene-2-carboxamide (PubChem CID 58733075) has the molecular formula C33H35ClFN5O4 and a molecular weight of 620.13 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]-7-fluoro-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]-7-fluoro-4-oxochromene-2-carboxamide
• PubChem CID: 58733075
• Molecular Formula: C33H35ClFN5O4
• Molecular Weight: 620.13 g/mol
• Exact Mass: 619.24
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-7-fluoro-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2ccc(F)cc2o1
• InChI: InChI=1S/C33H35ClFN5O4/c34-24-8-6-22(7-9-24)16-27(38-31(42)30-18-28(41)26-11-10-25(35)17-29(26)44-30)32(43)39-14-12-33(13-15-39,19-40-21-36-20-37-40)23-4-2-1-3-5-23/h6-11,17-18,20-21,23,27H,1-5,12-16,19H2,(H,38,42)/t27-/m1/s1
• InChIKey: JXOXSBDAKPSYSD-HHHXNRCGSA-N
• XLogP: 5.41
• TPSA: 110.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.13
LogP ≤ 5	5.41
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]-7-fluoro-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]-7-fluoro-4-oxochromene-2-carboxamide (CID 58733075) is N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-7-fluoro-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]-7-fluoro-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]-7-fluoro-4-oxochromene-2-carboxamide is O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)c1cc(=O)c2ccc(F)cc2o1.

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]-7-fluoro-4-oxochromene-2-carboxamide?

The InChIKey is JXOXSBDAKPSYSD-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H35ClFN5O4/c34-24-8-6-22(7-9-24)16-27(38-31(42)30-18-28(41)26-11-10-25(35)17-29(26)44-30)32(43)39-14-12-33(13-15-39,19-40-21-36-20-37-40)23-4-2-1-3-5-23/h6-11,17-18,20-21,23,27H,1-5,12-16,19H2,(H,38,42)/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]-7-fluoro-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]-7-fluoro-4-oxochromene-2-carboxamide has a molecular weight of 620.13 g/mol, XLogP of 5.41, 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]-7-fluoro-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58733075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).