N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide

C29H27F4N3O4S — CID 166058456

About N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (PubChem CID 166058456) has the molecular formula C29H27F4N3O4S and a molecular weight of 589.61 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
• PubChem CID: 166058456
• Molecular Formula: C29H27F4N3O4S
• Molecular Weight: 589.61 g/mol
• Exact Mass: 589.17
• IUPAC Name: N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3CC[C@H](Oc4ccc(C(F)(F)F)cc4)C3)cc2F)cc1
• InChI: InChI=1S/C29H27F4N3O4S/c1-2-41(38,39)24-10-3-19(4-11-24)27(13-15-34)35-28(37)25-12-7-21(17-26(25)30)36-16-14-23(18-36)40-22-8-5-20(6-9-22)29(31,32)33/h3-12,17,23,27H,2,13-14,16,18H2,1H3,(H,35,37)/t23-,27-/m0/s1
• InChIKey: DOEMJMCKWQNJPK-HOFKKMOUSA-N
• XLogP: 5.68
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?

The IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide (CID 166058456) is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide.

What is the SMILES notation for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?

The canonical SMILES for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N3CC[C@H](Oc4ccc(C(F)(F)F)cc4)C3)cc2F)cc1.

What is the InChIKey of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?

The InChIKey is DOEMJMCKWQNJPK-HOFKKMOUSA-N. The full InChI is InChI=1S/C29H27F4N3O4S/c1-2-41(38,39)24-10-3-19(4-11-24)27(13-15-34)35-28(37)25-12-7-21(17-26(25)30)36-16-14-23(18-36)40-22-8-5-20(6-9-22)29(31,32)33/h3-12,17,23,27H,2,13-14,16,18H2,1H3,(H,35,37)/t23-,27-/m0/s1.

What are the key properties of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide?

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide has a molecular weight of 589.61 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 166058456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).