N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

C30H20F7N3O5S — CID 168943515

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 168943515) has the molecular formula C30H20F7N3O5S and a molecular weight of 667.56 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 168943515
• Molecular Formula: C30H20F7N3O5S
• Molecular Weight: 667.56 g/mol
• Exact Mass: 667.10
• IUPAC Name: N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc(-c2cc([C@@H](C)O)on2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
• InChI: InChI=1S/C30H20F7N3O5S/c1-13(41)23-12-21(40-45-23)14-3-8-22(44-2)18(9-14)27(42)39-25-17-6-4-15(29(32,33)34)10-24(17)46-26(25)28(43)38-16-5-7-20(31)19(11-16)30(35,36)37/h3-13,41H,1-2H3,(H,38,43)(H,39,42)/t13-/m1/s1
• InChIKey: FLKINILLMFAYAE-CYBMUJFWSA-N
• XLogP: 8.30
• TPSA: 113.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.56
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 168943515) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is COc1ccc(-c2cc([C@@H](C)O)on2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12.

What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?

The InChIKey is FLKINILLMFAYAE-CYBMUJFWSA-N. The full InChI is InChI=1S/C30H20F7N3O5S/c1-13(41)23-12-21(40-45-23)14-3-8-22(44-2)18(9-14)27(42)39-25-17-6-4-15(29(32,33)34)10-24(17)46-26(25)28(43)38-16-5-7-20(31)19(11-16)30(35,36)37/h3-13,41H,1-2H3,(H,38,43)(H,39,42)/t13-/m1/s1.

What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?

N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 667.56 g/mol, XLogP of 8.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-[(1R)-1-hydroxyethyl]-1,2-oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 168943515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).