4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide

C21H22ClF3N2O — CID 43922202

IUPAC4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C21H22ClF3N2O/c22-19-10-9-17(13-18(19)21(23,24)25)26-20(28)16-7-5-15(6-8-16)14-27-11-3-1-2-4-12-27/h5-10,13H,1-4,11-12,14H2,(H,26,28)
InChIKeyYMTRDVSSWOSEKT-UHFFFAOYSA-N
MW410.87 g/mol
LogP5.99
Rot. Bonds4

About 4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide

4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 43922202) has the molecular formula C21H22ClF3N2O and a molecular weight of 410.87 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
PubChem CID43922202
Molecular FormulaC21H22ClF3N2O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C21H22ClF3N2O/c22-19-10-9-17(13-18(19)21(23,24)25)26-20(28)16-7-5-15(6-8-16)14-27-11-3-1-2-4-12-27/h5-10,13H,1-4,11-12,14H2,(H,26,28)
InChIKeyYMTRDVSSWOSEKT-UHFFFAOYSA-N
XLogP5.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.87
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922194
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperidin-1-ylpropanamide
CID 109013943
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanamide
CID 110688243
4-(piperidin-1-ylmethyl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 41453944
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-iodobenzamide
CID 1221652
N-[4-chloro-3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703046
1-[(4-bromophenyl)methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 43922182
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226611
4-(azepan-1-ylmethyl)-N-(4-carbamoylphenyl)benzamide
CID 38105181
4-(azepan-1-ylmethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzamide
CID 38099080
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2-methylimidazol-1-yl)methyl]benzamide
CID 43922204
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 43886552

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide (CID 43922202) is 4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YMTRDVSSWOSEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O/c22-19-10-9-17(13-18(19)21(23,24)25)26-20(28)16-7-5-15(6-8-16)14-27-11-3-1-2-4-12-27/h5-10,13H,1-4,11-12,14H2,(H,26,28).
What are the key properties of 4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide?
4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 410.87 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 43922202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).