3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide

C32H26F7N3O5S2 — CID 168943483

IUPAC3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide
SMILESCOc1cc(C)c(C(=O)NCC2(S(C)=O)CC2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C32H26F7N3O5S2/c1-15-10-23(47-2)20(13-19(15)27(43)40-14-30(8-9-30)49(3)46)28(44)42-25-18-6-4-16(31(34,35)36)11-24(18)48-26(25)29(45)41-17-5-7-22(33)21(12-17)32(37,38)39/h4-7,10-13H,8-9,14H2,1-3H3,(H,40,43)(H,41,45)(H,42,44)
InChIKeyCGRCDRAHYGOHBE-UHFFFAOYSA-N
MW729.70 g/mol
LogP7.54
Rot. Bonds9

About 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide

3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide (PubChem CID 168943483) has the molecular formula C32H26F7N3O5S2 and a molecular weight of 729.70 g/mol. Its IUPAC name is 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide
PubChem CID168943483
Molecular FormulaC32H26F7N3O5S2
Molecular Weight729.70 g/mol
Exact Mass729.12
IUPAC Name3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide
SMILESCOc1cc(C)c(C(=O)NCC2(S(C)=O)CC2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C32H26F7N3O5S2/c1-15-10-23(47-2)20(13-19(15)27(43)40-14-30(8-9-30)49(3)46)28(44)42-25-18-6-4-16(31(34,35)36)11-24(18)48-26(25)29(45)41-17-5-7-22(33)21(12-17)32(37,38)39/h4-7,10-13H,8-9,14H2,1-3H3,(H,40,43)(H,41,45)(H,42,44)
InChIKeyCGRCDRAHYGOHBE-UHFFFAOYSA-N
XLogP7.54
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.70
LogP ≤ 57.54
H-Bond Donors ≤ 53
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
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
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
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-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-5-iodo-2-methoxypyridine-3-carboxamide
CID 168943417
1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid
CID 168943401
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
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-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

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide (CID 168943483) is 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide is COc1cc(C)c(C(=O)NCC2(S(C)=O)CC2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is CGRCDRAHYGOHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F7N3O5S2/c1-15-10-23(47-2)20(13-19(15)27(43)40-14-30(8-9-30)49(3)46)28(44)42-25-18-6-4-16(31(34,35)36)11-24(18)48-26(25)29(45)41-17-5-7-22(33)21(12-17)32(37,38)39/h4-7,10-13H,8-9,14H2,1-3H3,(H,40,43)(H,41,45)(H,42,44).
What are the key properties of 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide?
3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 729.70 g/mol, XLogP of 7.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]-4-methoxy-6-methyl-1-N-[(1-methylsulfinylcyclopropyl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 168943483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).