N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide

C32H25ClF6N2O5 — CID 22869976

About N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide

N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide (PubChem CID 22869976) has the molecular formula C32H25ClF6N2O5 and a molecular weight of 667.00 g/mol. Its IUPAC name is N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide
• PubChem CID: 22869976
• Molecular Formula: C32H25ClF6N2O5
• Molecular Weight: 667.00 g/mol
• Exact Mass: 666.14
• IUPAC Name: N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide
• SMILES: COc1ccc2oc(C(=O)N[C@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H](Cc4ccc(Cl)cc4)C3)cc(=O)c2c1
• InChI: InChI=1S/C32H25ClF6N2O5/c1-45-24-6-7-27-25(15-24)26(42)16-28(46-27)29(43)40-22-8-9-41(23(14-22)10-17-2-4-21(33)5-3-17)30(44)18-11-19(31(34,35)36)13-20(12-18)32(37,38)39/h2-7,11-13,15-16,22-23H,8-10,14H2,1H3,(H,40,43)/t22-,23+/m0/s1
• InChIKey: KXFFXXXRGNZROU-XZOQPEGZSA-N
• XLogP: 7.14
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.00
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide (CID 22869976) is N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide is COc1ccc2oc(C(=O)N[C@H]3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H](Cc4ccc(Cl)cc4)C3)cc(=O)c2c1.

What is the InChIKey of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide?

The InChIKey is KXFFXXXRGNZROU-XZOQPEGZSA-N. The full InChI is InChI=1S/C32H25ClF6N2O5/c1-45-24-6-7-27-25(15-24)26(42)16-28(46-27)29(43)40-22-8-9-41(23(14-22)10-17-2-4-21(33)5-3-17)30(44)18-11-19(31(34,35)36)13-20(12-18)32(37,38)39/h2-7,11-13,15-16,22-23H,8-10,14H2,1H3,(H,40,43)/t22-,23+/m0/s1.

What are the key properties of N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide?

N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide has a molecular weight of 667.00 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 22869976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).