N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

C30H22F7N3O4S2 — CID 168943397

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C(=O)N2CC(SC)C2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C30H22F7N3O4S2/c1-44-22-8-3-14(28(43)40-12-17(13-40)45-2)9-19(22)26(41)39-24-18-6-4-15(29(32,33)34)10-23(18)46-25(24)27(42)38-16-5-7-21(31)20(11-16)30(35,36)37/h3-11,17H,12-13H2,1-2H3,(H,38,42)(H,39,41)
InChIKeyNYZXSRTVJKKDGE-UHFFFAOYSA-N
MW685.64 g/mol
LogP7.78
Rot. Bonds7

About N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide

N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 168943397) has the molecular formula C30H22F7N3O4S2 and a molecular weight of 685.64 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID168943397
Molecular FormulaC30H22F7N3O4S2
Molecular Weight685.64 g/mol
Exact Mass685.09
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C(=O)N2CC(SC)C2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C30H22F7N3O4S2/c1-44-22-8-3-14(28(43)40-12-17(13-40)45-2)9-19(22)26(41)39-24-18-6-4-15(29(32,33)34)10-23(18)46-25(24)27(42)38-16-5-7-21(31)20(11-16)30(35,36)37/h3-11,17H,12-13H2,1-2H3,(H,38,42)(H,39,41)
InChIKeyNYZXSRTVJKKDGE-UHFFFAOYSA-N
XLogP7.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.64
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[(5-iodo-2-methoxybenzoyl)amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943233
1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid
CID 168943401
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
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
2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid
CID 168943248
ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 168943283
4-fluoro-N-methyl-3-(trifluoromethyl)aniline;N-[2-formyl-6-(trifluoromethyl)-1-benzothiophen-3-yl]-2-methoxy-5-[2-(3-methylsulfanylazetidine-1-carbonyl)cyclopropyl]benzamide
CID 168943553
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-(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-[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
tert-butyl 5-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-6-methoxypyridine-3-carboxylate
CID 168943205

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 168943397) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is COc1ccc(C(=O)N2CC(SC)C2)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-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is NYZXSRTVJKKDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F7N3O4S2/c1-44-22-8-3-14(28(43)40-12-17(13-40)45-2)9-19(22)26(41)39-24-18-6-4-15(29(32,33)34)10-23(18)46-25(24)27(42)38-16-5-7-21(31)20(11-16)30(35,36)37/h3-11,17H,12-13H2,1-2H3,(H,38,42)(H,39,41).
What are the key properties of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 685.64 g/mol, XLogP of 7.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 168943397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).