(2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide

C27H31F3N2O5S — CID 167180213

About (2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide

(2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide (PubChem CID 167180213) has the molecular formula C27H31F3N2O5S and a molecular weight of 552.62 g/mol. Its IUPAC name is (2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide
• PubChem CID: 167180213
• Molecular Formula: C27H31F3N2O5S
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.19
• IUPAC Name: (2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide
• SMILES: COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](c1ccc(C(C)(F)F)cc1F)C1CC1
• InChI: InChI=1S/C27H31F3N2O5S/c1-27(29,30)17-9-11-19(21(28)14-17)24(16-7-8-16)31-25(33)22-6-4-5-13-32(22)26(34)20-15-18(38(3,35)36)10-12-23(20)37-2/h9-12,14-16,22,24H,4-8,13H2,1-3H3,(H,31,33)/t22-,24-/m1/s1
• InChIKey: QUAILZPCWJXMOE-ISKFKSNPSA-N
• XLogP: 4.61
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide?

The IUPAC name of (2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide (CID 167180213) is (2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide is COc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](c1ccc(C(C)(F)F)cc1F)C1CC1.

What is the InChIKey of (2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide?

The InChIKey is QUAILZPCWJXMOE-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H31F3N2O5S/c1-27(29,30)17-9-11-19(21(28)14-17)24(16-7-8-16)31-25(33)22-6-4-5-13-32(22)26(34)20-15-18(38(3,35)36)10-12-23(20)37-2/h9-12,14-16,22,24H,4-8,13H2,1-3H3,(H,31,33)/t22-,24-/m1/s1.

What are the key properties of (2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide?

(2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide has a molecular weight of 552.62 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(R)-cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-methoxy-5-methylsulfonylbenzoyl)piperidine-2-carboxamide is sourced from PubChem (CID 167180213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).