2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide

C20H18Cl3F3N2O — CID 11854635

IUPAC2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(Cl)c1N1CCCCCC1
InChIInChI=1S/C20H18Cl3F3N2O/c21-15-6-5-13(11-16(15)22)27-19(29)14-9-12(20(24,25)26)10-17(23)18(14)28-7-3-1-2-4-8-28/h5-6,9-11H,1-4,7-8H2,(H,27,29)
InChIKeyPGVBRZDCASOWSY-UHFFFAOYSA-N
MW465.73 g/mol
LogP7.30
Rot. Bonds3

About 2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide

2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide (PubChem CID 11854635) has the molecular formula C20H18Cl3F3N2O and a molecular weight of 465.73 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide
PubChem CID11854635
Molecular FormulaC20H18Cl3F3N2O
Molecular Weight465.73 g/mol
Exact Mass464.04
IUPAC Name2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(Cl)c1N1CCCCCC1
InChIInChI=1S/C20H18Cl3F3N2O/c21-15-6-5-13(11-16(15)22)27-19(29)14-9-12(20(24,25)26)10-17(23)18(14)28-7-3-1-2-4-8-28/h5-6,9-11H,1-4,7-8H2,(H,27,29)
InChIKeyPGVBRZDCASOWSY-UHFFFAOYSA-N
XLogP7.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.73
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
CID 44548539
N-(3,4-dichlorophenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250257
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 66504126
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 109166248
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-piperidin-1-ylpyridazine-3-carboxamide
CID 109112603
2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109313267
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226611
2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270474
4-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109204680
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 23579420
4,5-dichloro-2-hydroxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 134151897
3,4-dichloro-N-(4-piperidin-1-ylphenyl)benzamide
CID 807268

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide (CID 11854635) is 2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide is O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(C(F)(F)F)cc(Cl)c1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide?
The InChIKey is PGVBRZDCASOWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3F3N2O/c21-15-6-5-13(11-16(15)22)27-19(29)14-9-12(20(24,25)26)10-17(23)18(14)28-7-3-1-2-4-8-28/h5-6,9-11H,1-4,7-8H2,(H,27,29).
What are the key properties of 2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide?
2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide has a molecular weight of 465.73 g/mol, XLogP of 7.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-3-chloro-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11854635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).