3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

C29H17F8N3O4S — CID 168943387

IUPAC3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12)c1cc(C2=NOC3COCC23)ccc1F
InChIInChI=1S/C29H17F8N3O4S/c30-19-5-1-12(23-17-10-43-11-21(17)44-40-23)7-16(19)26(41)39-24-15-4-2-13(28(32,33)34)8-22(15)45-25(24)27(42)38-14-3-6-20(31)18(9-14)29(35,36)37/h1-9,17,21H,10-11H2,(H,38,42)(H,39,41)
InChIKeyURLSOLFOOJPGGR-UHFFFAOYSA-N
MW655.52 g/mol
LogP7.47
Rot. Bonds5

About 3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 168943387) has the molecular formula C29H17F8N3O4S and a molecular weight of 655.52 g/mol. Its IUPAC name is 3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID168943387
Molecular FormulaC29H17F8N3O4S
Molecular Weight655.52 g/mol
Exact Mass655.08
IUPAC Name3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12)c1cc(C2=NOC3COCC23)ccc1F
InChIInChI=1S/C29H17F8N3O4S/c30-19-5-1-12(23-17-10-43-11-21(17)44-40-23)7-16(19)26(41)39-24-15-4-2-13(28(32,33)34)8-22(15)45-25(24)27(42)38-14-3-6-20(31)18(9-14)29(35,36)37/h1-9,17,21H,10-11H2,(H,38,42)(H,39,41)
InChIKeyURLSOLFOOJPGGR-UHFFFAOYSA-N
XLogP7.47
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.52
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-(2-hydroxypropan-2-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943239
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-(2-hydroxyacetyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943481
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
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(5-iodo-2-methoxybenzoyl)amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943233
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943555
N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide
CID 168943417
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[7-(2-hydroxy-2-methylpropanoyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943275
tert-butyl 5-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-6-methoxypyridine-3-carboxylate
CID 168943205
ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 168943283
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943397
3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-N-[(1-methylsulfonylcyclopropyl)methyl]pyridine-3,5-dicarboxamide
CID 168943470
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2-methoxybenzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943393

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 168943387) is 3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is O=C(Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12)c1cc(C2=NOC3COCC23)ccc1F.
What is the InChIKey of 3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is URLSOLFOOJPGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F8N3O4S/c30-19-5-1-12(23-17-10-43-11-21(17)44-40-23)7-16(19)26(41)39-24-15-4-2-13(28(32,33)34)8-22(15)45-25(24)27(42)38-14-3-6-20(31)18(9-14)29(35,36)37/h1-9,17,21H,10-11H2,(H,38,42)(H,39,41).
What are the key properties of 3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 655.52 g/mol, XLogP of 7.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazol-3-yl)-2-fluorobenzoyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 168943387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).