N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide

C25H27F5N2O3S — CID 154617280

About N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide (PubChem CID 154617280) has the molecular formula C25H27F5N2O3S and a molecular weight of 530.56 g/mol. Its IUPAC name is N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
• PubChem CID: 154617280
• Molecular Formula: C25H27F5N2O3S
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.17
• IUPAC Name: N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(C(F)F)c3)c2F)N(C(=O)C2CCC2)CC1(F)F
• InChI: InChI=1S/C25H27F5N2O3S/c1-2-36(34,35)31-22-20(32(14-25(22,29)30)24(33)15-6-3-7-15)13-17-9-5-11-19(21(17)26)16-8-4-10-18(12-16)23(27)28/h4-5,8-12,15,20,22-23,31H,2-3,6-7,13-14H2,1H3/t20-,22+/m0/s1
• InChIKey: CAVFTMPQTRSXGC-RBBKRZOGSA-N
• XLogP: 4.93
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide?

The IUPAC name of N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide (CID 154617280) is N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide.

What is the SMILES notation for N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide?

The canonical SMILES for N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cccc(C(F)F)c3)c2F)N(C(=O)C2CCC2)CC1(F)F.

What is the InChIKey of N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide?

The InChIKey is CAVFTMPQTRSXGC-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H27F5N2O3S/c1-2-36(34,35)31-22-20(32(14-25(22,29)30)24(33)15-6-3-7-15)13-17-9-5-11-19(21(17)26)16-8-4-10-18(12-16)23(27)28/h4-5,8-12,15,20,22-23,31H,2-3,6-7,13-14H2,1H3/t20-,22+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide?

N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 530.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 154617280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).