5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide

C29H28F4N2O5S — CID 169321790

About 5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide

5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide (PubChem CID 169321790) has the molecular formula C29H28F4N2O5S and a molecular weight of 592.61 g/mol. Its IUPAC name is 5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide.

Molecular Properties

• Compound Name: 5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide
• PubChem CID: 169321790
• Molecular Formula: C29H28F4N2O5S
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.17
• IUPAC Name: 5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide
• SMILES: CCc1cccc(-c2cc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)c(OC)cc2F)c1
• InChI: InChI=1S/C29H28F4N2O5S/c1-3-17-7-4-8-18(13-17)22-15-23(26(40-2)16-24(22)30)28(37)35-25-12-6-11-21(25)27(36)34-19-9-5-10-20(14-19)41(38,39)29(31,32)33/h4-5,7-10,13-16,21,25H,3,6,11-12H2,1-2H3,(H,34,36)(H,35,37)/t21-,25+/m0/s1
• InChIKey: ZHTCTIYFXUYRMZ-SQJMNOBHSA-N
• XLogP: 5.89
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide?

The IUPAC name of 5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide (CID 169321790) is 5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide.

What is the SMILES notation for 5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide?

The canonical SMILES for 5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide is CCc1cccc(-c2cc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)Nc3cccc(S(=O)(=O)C(F)(F)F)c3)c(OC)cc2F)c1.

What is the InChIKey of 5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide?

The InChIKey is ZHTCTIYFXUYRMZ-SQJMNOBHSA-N. The full InChI is InChI=1S/C29H28F4N2O5S/c1-3-17-7-4-8-18(13-17)22-15-23(26(40-2)16-24(22)30)28(37)35-25-12-6-11-21(25)27(36)34-19-9-5-10-20(14-19)41(38,39)29(31,32)33/h4-5,7-10,13-16,21,25H,3,6,11-12H2,1-2H3,(H,34,36)(H,35,37)/t21-,25+/m0/s1.

What are the key properties of 5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide?

5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide has a molecular weight of 592.61 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethylphenyl)-4-fluoro-2-methoxy-N-[(1R,2S)-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]cyclopentyl]benzamide is sourced from PubChem (CID 169321790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).