N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide

C37H36ClFN2O4 — CID 58917569

About N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide

N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide (PubChem CID 58917569) has the molecular formula C37H36ClFN2O4 and a molecular weight of 627.16 g/mol. Its IUPAC name is N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide
• PubChem CID: 58917569
• Molecular Formula: C37H36ClFN2O4
• Molecular Weight: 627.16 g/mol
• Exact Mass: 626.23
• IUPAC Name: N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide
• SMILES: O=C(N[C@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(F)ccc2o1
• InChI: InChI=1S/C37H36ClFN2O4/c38-28-14-10-25(11-15-28)20-30(40-37(44)35-22-33(42)32-21-29(39)16-17-34(32)45-35)19-24-8-12-26(13-9-24)31-6-2-1-5-27(31)23-41-18-4-3-7-36(41)43/h1-2,5-6,10-11,14-17,19,21-22,26,30H,3-4,7-9,12-13,18,20,23H2,(H,40,44)/b24-19-/t26?,30-/m1/s1
• InChIKey: KZGKISRLMGYJSY-BLCTTXMRSA-N
• XLogP: 7.72
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.16
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide (CID 58917569) is N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide is O=C(N[C@H](C=C1CCC(c2ccccc2CN2CCCCC2=O)CC1)Cc1ccc(Cl)cc1)c1cc(=O)c2cc(F)ccc2o1.

What is the InChIKey of N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide?

The InChIKey is KZGKISRLMGYJSY-BLCTTXMRSA-N. The full InChI is InChI=1S/C37H36ClFN2O4/c38-28-14-10-25(11-15-28)20-30(40-37(44)35-22-33(42)32-21-29(39)16-17-34(32)45-35)19-24-8-12-26(13-9-24)31-6-2-1-5-27(31)23-41-18-4-3-7-36(41)43/h1-2,5-6,10-11,14-17,19,21-22,26,30H,3-4,7-9,12-13,18,20,23H2,(H,40,44)/b24-19-/t26?,30-/m1/s1.

What are the key properties of N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide?

N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide has a molecular weight of 627.16 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(4-chlorophenyl)-3-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]cyclohexylidene]propan-2-yl]-6-fluoro-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58917569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).