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

C34H28F7N3O5S — CID 168943239

IUPACN-[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
SMILESCOc1ccc(C2=NOC3CC(C(C)(C)O)CC23)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C34H28F7N3O5S/c1-32(2,47)17-11-20-25(12-17)49-44-27(20)15-4-9-24(48-3)21(10-15)30(45)43-28-19-7-5-16(33(36,37)38)13-26(19)50-29(28)31(46)42-18-6-8-23(35)22(14-18)34(39,40)41/h4-10,13-14,17,20,25,47H,11-12H2,1-3H3,(H,42,46)(H,43,45)
InChIKeyJYHXXYGSIGAFRR-UHFFFAOYSA-N
MW723.67 g/mol
LogP8.49
Rot. Bonds7

About 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

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 (PubChem CID 168943239) has the molecular formula C34H28F7N3O5S and a molecular weight of 723.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID168943239
Molecular FormulaC34H28F7N3O5S
Molecular Weight723.67 g/mol
Exact Mass723.16
IUPAC NameN-[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
SMILESCOc1ccc(C2=NOC3CC(C(C)(C)O)CC23)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C34H28F7N3O5S/c1-32(2,47)17-11-20-25(12-17)49-44-27(20)15-4-9-24(48-3)21(10-15)30(45)43-28-19-7-5-16(33(36,37)38)13-26(19)50-29(28)31(46)42-18-6-8-23(35)22(14-18)34(39,40)41/h4-10,13-14,17,20,25,47H,11-12H2,1-3H3,(H,42,46)(H,43,45)
InChIKeyJYHXXYGSIGAFRR-UHFFFAOYSA-N
XLogP8.49
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.67
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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-[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
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
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
tert-butyl (E)-3-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]prop-2-enoate
CID 168943389
1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid
CID 168943401
N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide
CID 168943417

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2=NOC3CC(C(C)(C)O)CC23)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-(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?
The InChIKey is JYHXXYGSIGAFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F7N3O5S/c1-32(2,47)17-11-20-25(12-17)49-44-27(20)15-4-9-24(48-3)21(10-15)30(45)43-28-19-7-5-16(33(36,37)38)13-26(19)50-29(28)31(46)42-18-6-8-23(35)22(14-18)34(39,40)41/h4-10,13-14,17,20,25,47H,11-12H2,1-3H3,(H,42,46)(H,43,45).
What are the key properties of 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?
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 has a molecular weight of 723.67 g/mol, XLogP of 8.49, 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-(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 is sourced from PubChem (CID 168943239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).