3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide

C18H13ClF3NO2S — CID 18282798

IUPAC3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCc1cccc2sc(C(=O)NCc3ccc(OC(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C18H13ClF3NO2S/c1-10-3-2-4-13-14(10)15(19)16(26-13)17(24)23-9-11-5-7-12(8-6-11)25-18(20,21)22/h2-8H,9H2,1H3,(H,23,24)
InChIKeyHPGQIHLUDPLLND-UHFFFAOYSA-N
MW399.82 g/mol
LogP5.69
Rot. Bonds4

About 3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 18282798) has the molecular formula C18H13ClF3NO2S and a molecular weight of 399.82 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID18282798
Molecular FormulaC18H13ClF3NO2S
Molecular Weight399.82 g/mol
Exact Mass399.03
IUPAC Name3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCc1cccc2sc(C(=O)NCc3ccc(OC(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C18H13ClF3NO2S/c1-10-3-2-4-13-14(10)15(19)16(26-13)17(24)23-9-11-5-7-12(8-6-11)25-18(20,21)22/h2-8H,9H2,1H3,(H,23,24)
InChIKeyHPGQIHLUDPLLND-UHFFFAOYSA-N
XLogP5.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.82
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33311555
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3,4-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 17070342
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
2-(3,4-dimethylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24646594
5-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 135309187
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
4-fluoro-3-methoxy-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 50845886
3-chloro-4-methyl-N-phenanthren-3-yl-1-benzothiophene-2-carboxamide
CID 171987140
3-chloro-4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 24657096
5-chloro-2-hydroxy-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 18225179
3-acetamido-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 17403034

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 18282798) is 3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide is Cc1cccc2sc(C(=O)NCc3ccc(OC(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HPGQIHLUDPLLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO2S/c1-10-3-2-4-13-14(10)15(19)16(26-13)17(24)23-9-11-5-7-12(8-6-11)25-18(20,21)22/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of 3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 399.82 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18282798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).