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

C35H29F7N4O6S — CID 168943275

IUPACN-[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
SMILESCOc1ccc(C2=NOC3(CCN(C(=O)C(C)(C)O)C3)C2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C35H29F7N4O6S/c1-32(2,50)31(49)46-11-10-33(16-46)15-24(45-52-33)17-4-9-25(51-3)21(12-17)29(47)44-27-20-7-5-18(34(37,38)39)13-26(20)53-28(27)30(48)43-19-6-8-23(36)22(14-19)35(40,41)42/h4-9,12-14,50H,10-11,15-16H2,1-3H3,(H,43,48)(H,44,47)
InChIKeyKUKIDXSTJFJVGD-UHFFFAOYSA-N
MW766.69 g/mol
LogP7.46
Rot. Bonds7

About 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

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 (PubChem CID 168943275) has the molecular formula C35H29F7N4O6S and a molecular weight of 766.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID168943275
Molecular FormulaC35H29F7N4O6S
Molecular Weight766.69 g/mol
Exact Mass766.17
IUPAC NameN-[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
SMILESCOc1ccc(C2=NOC3(CCN(C(=O)C(C)(C)O)C3)C2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C35H29F7N4O6S/c1-32(2,50)31(49)46-11-10-33(16-46)15-24(45-52-33)17-4-9-25(51-3)21(12-17)29(47)44-27-20-7-5-18(34(37,38)39)13-26(20)53-28(27)30(48)43-19-6-8-23(36)22(14-19)35(40,41)42/h4-9,12-14,50H,10-11,15-16H2,1-3H3,(H,43,48)(H,44,47)
InChIKeyKUKIDXSTJFJVGD-UHFFFAOYSA-N
XLogP7.46
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.69
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-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-[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-[[2-methoxy-5-(3-methylsulfanylazetidine-1-carbonyl)benzoyl]amino]-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 168943397
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2=NOC3(CCN(C(=O)C(C)(C)O)C3)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-[[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?
The InChIKey is KUKIDXSTJFJVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F7N4O6S/c1-32(2,50)31(49)46-11-10-33(16-46)15-24(45-52-33)17-4-9-25(51-3)21(12-17)29(47)44-27-20-7-5-18(34(37,38)39)13-26(20)53-28(27)30(48)43-19-6-8-23(36)22(14-19)35(40,41)42/h4-9,12-14,50H,10-11,15-16H2,1-3H3,(H,43,48)(H,44,47).
What are the key properties of 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?
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 has a molecular weight of 766.69 g/mol, XLogP of 7.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168943275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).