ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate

C31H23F7N2O5S — CID 168943283

IUPACethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(OC)c(C(=O)Nc2c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)sc3cc(C(F)(F)F)ccc23)c1
InChIInChI=1S/C31H23F7N2O5S/c1-3-45-29(43)19-13-18(19)14-4-9-23(44-2)20(10-14)27(41)40-25-17-7-5-15(30(33,34)35)11-24(17)46-26(25)28(42)39-16-6-8-22(32)21(12-16)31(36,37)38/h4-12,18-19H,3,13H2,1-2H3,(H,39,42)(H,40,41)
InChIKeyLRILQVYOULUQPV-UHFFFAOYSA-N
MW668.59 g/mol
LogP8.26
Rot. Bonds8

About ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate

ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate (PubChem CID 168943283) has the molecular formula C31H23F7N2O5S and a molecular weight of 668.59 g/mol. Its IUPAC name is ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate
PubChem CID168943283
Molecular FormulaC31H23F7N2O5S
Molecular Weight668.59 g/mol
Exact Mass668.12
IUPAC Nameethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(OC)c(C(=O)Nc2c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)sc3cc(C(F)(F)F)ccc23)c1
InChIInChI=1S/C31H23F7N2O5S/c1-3-45-29(43)19-13-18(19)14-4-9-23(44-2)20(10-14)27(41)40-25-17-7-5-15(30(33,34)35)11-24(17)46-26(25)28(42)39-16-6-8-22(32)21(12-16)31(36,37)38/h4-12,18-19H,3,13H2,1-2H3,(H,39,42)(H,40,41)
InChIKeyLRILQVYOULUQPV-UHFFFAOYSA-N
XLogP8.26
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.59
LogP ≤ 58.26
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
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
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
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
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
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
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
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 ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate (CID 168943283) is ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1ccc(OC)c(C(=O)Nc2c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)sc3cc(C(F)(F)F)ccc23)c1.
What is the InChIKey of ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate?
The InChIKey is LRILQVYOULUQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F7N2O5S/c1-3-45-29(43)19-13-18(19)14-4-9-23(44-2)20(10-14)27(41)40-25-17-7-5-15(30(33,34)35)11-24(17)46-26(25)28(42)39-16-6-8-22(32)21(12-16)31(36,37)38/h4-12,18-19H,3,13H2,1-2H3,(H,39,42)(H,40,41).
What are the key properties of ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate?
ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate has a molecular weight of 668.59 g/mol, XLogP of 8.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 168943283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).