N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide

C19H13F3N2OS — CID 52641992

IUPACN-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
SMILESN#Cc1ccc(CN(CC(F)(F)F)C(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C19H13F3N2OS/c20-19(21,22)12-24(11-14-7-5-13(10-23)6-8-14)18(25)17-9-15-3-1-2-4-16(15)26-17/h1-9H,11-12H2
InChIKeyNANZHBJKCUZXTQ-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.98
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide

N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide (PubChem CID 52641992) has the molecular formula C19H13F3N2OS and a molecular weight of 374.39 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
PubChem CID52641992
Molecular FormulaC19H13F3N2OS
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC NameN-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
SMILESN#Cc1ccc(CN(CC(F)(F)F)C(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C19H13F3N2OS/c20-19(21,22)12-24(11-14-7-5-13(10-23)6-8-14)18(25)17-9-15-3-1-2-4-16(15)26-17/h1-9H,11-12H2
InChIKeyNANZHBJKCUZXTQ-UHFFFAOYSA-N
XLogP4.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 39859920
5-chloro-N-[(4-cyanophenyl)methyl]-2-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 55769401
(2S)-N-[(4-cyanophenyl)methyl]-2-methylsulfonyl-N-(2,2,2-trifluoroethyl)propanamide
CID 95625138
N-[(4-cyanophenyl)methyl]-3-thiophen-3-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 52641991
N-[(4-cyanophenyl)methyl]-7-methyl-N-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 55993414
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 107483218
N-(2-chloroethyl)-6-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
CID 107491958
(4-cyano-2-methoxyphenyl) 1-benzothiophene-2-carboxylate
CID 27989963
N-[(4-cyanophenyl)methyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55769687
N-[(4-cyanophenyl)methyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 55993556
N-[(4-cyanophenyl)methyl]-3-(2-methylpiperidin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55993419
N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 55769809

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide (CID 52641992) is N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide is N#Cc1ccc(CN(CC(F)(F)F)C(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is NANZHBJKCUZXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2OS/c20-19(21,22)12-24(11-14-7-5-13(10-23)6-8-14)18(25)17-9-15-3-1-2-4-16(15)26-17/h1-9H,11-12H2.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 374.39 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 52641992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).