N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide

C32H25ClF6N2O4S — CID 19974784

About N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide

N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide (PubChem CID 19974784) has the molecular formula C32H25ClF6N2O4S and a molecular weight of 683.07 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide
• PubChem CID: 19974784
• Molecular Formula: C32H25ClF6N2O4S
• Molecular Weight: 683.07 g/mol
• Exact Mass: 682.11
• IUPAC Name: N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide
• SMILES: CSc1ccc2c(=O)cc(C(=O)NC3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccc(Cl)cc4)C3)oc2c1
• InChI: InChI=1S/C32H25ClF6N2O4S/c1-46-24-6-7-25-26(42)16-28(45-27(25)15-24)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)
• InChIKey: DITPPUPFXAMYKI-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 79.62 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	683.07
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide?

The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide (CID 19974784) is N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide is CSc1ccc2c(=O)cc(C(=O)NC3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccc(Cl)cc4)C3)oc2c1.

What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide?

The InChIKey is DITPPUPFXAMYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF6N2O4S/c1-46-24-6-7-25-26(42)16-28(45-27(25)15-24)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).

What are the key properties of N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide?

N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide has a molecular weight of 683.07 g/mol, XLogP of 7.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]-7-methylsulfanyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 19974784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).