3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide

C31H28ClF4NO2S — CID 71097167

IUPAC3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
SMILESCC1CCC(N(Cc2cc(-c3ccc(C(O)C(F)(F)F)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C31H28ClF4NO2S/c1-18-6-13-23(14-7-18)37(30(39)28-27(32)24-4-2-3-5-26(24)40-28)17-22-16-21(12-15-25(22)33)19-8-10-20(11-9-19)29(38)31(34,35)36/h2-5,8-12,15-16,18,23,29,38H,6-7,13-14,17H2,1H3
InChIKeyRETHEOWLDPLBEX-UHFFFAOYSA-N
MW590.08 g/mol
LogP9.18
Rot. Bonds6

About 3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide

3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide (PubChem CID 71097167) has the molecular formula C31H28ClF4NO2S and a molecular weight of 590.08 g/mol. Its IUPAC name is 3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
PubChem CID71097167
Molecular FormulaC31H28ClF4NO2S
Molecular Weight590.08 g/mol
Exact Mass589.15
IUPAC Name3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
SMILESCC1CCC(N(Cc2cc(-c3ccc(C(O)C(F)(F)F)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C31H28ClF4NO2S/c1-18-6-13-23(14-7-18)37(30(39)28-27(32)24-4-2-3-5-26(24)40-28)17-22-16-21(12-15-25(22)33)19-8-10-20(11-9-19)29(38)31(34,35)36/h2-5,8-12,15-16,18,23,29,38H,6-7,13-14,17H2,1H3
InChIKeyRETHEOWLDPLBEX-UHFFFAOYSA-N
XLogP9.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.08
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 158761458
N-[[5-[4-[acetyl(methyl)amino]phenyl]-2-fluorophenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24952642
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683615
N-cyclohexyl-N-[(2-fluoro-5-phenylphenyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 143669819
3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide
CID 71097176
3-chloro-N-cyclohexyl-N-[[5-(4-formylphenyl)-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143670493
N-[[5-(4-carbamoylphenyl)-2-methoxyphenyl]methyl]-3-chloro-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 140524236
3-chloro-N-[[5-(4-cyanophenyl)-2-methoxyphenyl]methyl]-N-cyclohexyl-1-benzothiophene-2-carboxamide
CID 71097289
3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683563
tert-butyl N-[4-[(3-chloro-1-benzothiophene-2-carbonyl)-[[5-[4-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]methyl]amino]cyclohexyl]-N-methylcarbamate
CID 59683478
N-[4-[3-[[1-(3-chloro-1-benzothiophen-2-yl)ethenyl-cyclohexylamino]methyl]-4-fluorophenyl]phenyl]formamide
CID 89271857
3-chloro-N-(4-ethylcyclohexyl)-N-[[5-[4-[formyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 88949667

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide (CID 71097167) is 3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide is CC1CCC(N(Cc2cc(-c3ccc(C(O)C(F)(F)F)cc3)ccc2F)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The InChIKey is RETHEOWLDPLBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF4NO2S/c1-18-6-13-23(14-7-18)37(30(39)28-27(32)24-4-2-3-5-26(24)40-28)17-22-16-21(12-15-25(22)33)19-8-10-20(11-9-19)29(38)31(34,35)36/h2-5,8-12,15-16,18,23,29,38H,6-7,13-14,17H2,1H3.
What are the key properties of 3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide has a molecular weight of 590.08 g/mol, XLogP of 9.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-fluoro-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]phenyl]methyl]-N-(4-methylcyclohexyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71097167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).