N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

C26H19F3N4O5S — CID 71267568

IUPACN-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCOCc1nc2c(C(=O)Nc3ccc4c(c3)S(=O)(=O)C=C4)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H19F3N4O5S/c1-38-13-22-32-20-11-16(31-24(34)17-4-2-3-5-19(17)26(27,28)29)10-18(23(20)33-22)25(35)30-15-7-6-14-8-9-39(36,37)21(14)12-15/h2-12H,13H2,1H3,(H,30,35)(H,31,34)(H,32,33)
InChIKeySOUQFLKYLIWRDC-UHFFFAOYSA-N
MW556.52 g/mol
LogP4.99
Rot. Bonds6

About N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide

N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (PubChem CID 71267568) has the molecular formula C26H19F3N4O5S and a molecular weight of 556.52 g/mol. Its IUPAC name is N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
PubChem CID71267568
Molecular FormulaC26H19F3N4O5S
Molecular Weight556.52 g/mol
Exact Mass556.10
IUPAC NameN-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
SMILESCOCc1nc2c(C(=O)Nc3ccc4c(c3)S(=O)(=O)C=C4)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C26H19F3N4O5S/c1-38-13-22-32-20-11-16(31-24(34)17-4-2-3-5-19(17)26(27,28)29)10-18(23(20)33-22)25(35)30-15-7-6-14-8-9-39(36,37)21(14)12-15/h2-12H,13H2,1H3,(H,30,35)(H,31,34)(H,32,33)
InChIKeySOUQFLKYLIWRDC-UHFFFAOYSA-N
XLogP4.99
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.52
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 71532252
N-(2,4-dimethylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 71267492
N-[2-(methoxymethyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide
CID 141434696
N-(3-cyano-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 71267520
2-(methoxymethyl)-N-(6-methyl-1,3-benzoxazol-2-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 144531984
6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-N-phenyl-1H-benzimidazole-4-carboxamide
CID 174786730
N-[4-(aminomethyl)phenyl]-6-[amino-[2-(trifluoromethyl)benzoyl]amino]-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide
CID 174786733
N-cyclohexyl-2-ethyl-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 71532197
(3-chloro-N-[2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carbonyl]-2-methylanilino) 4-methylbenzenesulfonate
CID 156801127
6-[[2,5-bis(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide;hydrochloride
CID 71532204
2-(2-amino-2-oxoethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazole-4-carboxamide
CID 90229274
2-(methoxymethyl)-6-[(2-methylbenzoyl)amino]-N-thiophen-2-yl-1H-benzimidazole-4-carboxamide
CID 118518886

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide (CID 71267568) is N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is COCc1nc2c(C(=O)Nc3ccc4c(c3)S(=O)(=O)C=C4)cc(NC(=O)c3ccccc3C(F)(F)F)cc2[nH]1.
What is the InChIKey of N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
The InChIKey is SOUQFLKYLIWRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O5S/c1-38-13-22-32-20-11-16(31-24(34)17-4-2-3-5-19(17)26(27,28)29)10-18(23(20)33-22)25(35)30-15-7-6-14-8-9-39(36,37)21(14)12-15/h2-12H,13H2,1H3,(H,30,35)(H,31,34)(H,32,33).
What are the key properties of N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide?
N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide has a molecular weight of 556.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-1-benzothiophen-6-yl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71267568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).