3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide

C31H29F5N2O5S — CID 147718573

About 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide

3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide (PubChem CID 147718573) has the molecular formula C31H29F5N2O5S and a molecular weight of 636.64 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
• PubChem CID: 147718573
• Molecular Formula: C31H29F5N2O5S
• Molecular Weight: 636.64 g/mol
• Exact Mass: 636.17
• IUPAC Name: 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
• SMILES: CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3cccc(C(=O)N[C@@H](C)C(F)(F)F)c3)cc12
• InChI: InChI=1S/C31H29F5N2O5S/c1-4-26(39)28-24-16-23(20-7-5-8-21(15-20)30(40)37-18(2)31(34,35)36)25(38(14-6-13-32)44(3,41)42)17-27(24)43-29(28)19-9-11-22(33)12-10-19/h5,7-12,15-18H,4,6,13-14H2,1-3H3,(H,37,40)/t18-/m0/s1
• InChIKey: GWCSHJKWUPVLLU-SFHVURJKSA-N
• XLogP: 7.30
• TPSA: 96.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.64
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide?

The IUPAC name of 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide (CID 147718573) is 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide.

What is the SMILES notation for 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide?

The canonical SMILES for 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3cccc(C(=O)N[C@@H](C)C(F)(F)F)c3)cc12.

What is the InChIKey of 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide?

The InChIKey is GWCSHJKWUPVLLU-SFHVURJKSA-N. The full InChI is InChI=1S/C31H29F5N2O5S/c1-4-26(39)28-24-16-23(20-7-5-8-21(15-20)30(40)37-18(2)31(34,35)36)25(38(14-6-13-32)44(3,41)42)17-27(24)43-29(28)19-9-11-22(33)12-10-19/h5,7-12,15-18H,4,6,13-14H2,1-3H3,(H,37,40)/t18-/m0/s1.

What are the key properties of 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide?

3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide has a molecular weight of 636.64 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide is sourced from PubChem (CID 147718573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).