3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide

C20H20ClFN2O2 — CID 109056705

IUPAC3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H20ClFN2O2/c21-17-13-16(8-9-18(17)22)23-19(25)14-6-5-7-15(12-14)20(26)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11H2,(H,23,25)
InChIKeyKFEWWESCXUHKLQ-UHFFFAOYSA-N
MW374.84 g/mol
LogP4.75
Rot. Bonds3

About 3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide

3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide (PubChem CID 109056705) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide
PubChem CID109056705
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Name3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H20ClFN2O2/c21-17-13-16(8-9-18(17)22)23-19(25)14-6-5-7-15(12-14)20(26)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11H2,(H,23,25)
InChIKeyKFEWWESCXUHKLQ-UHFFFAOYSA-N
XLogP4.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 109056704
3-(azepane-1-carbonyl)-N-(3-fluorophenyl)benzamide
CID 109056732
N-(3-fluorophenyl)-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051768
2-(3-chloro-4-fluoroanilino)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54818358
3-chloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2970403
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17172890
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
3-fluoro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2971545
3-(piperidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 109052099
1-N-(3-chloro-4-fluorophenyl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057416
N-(3,4-dichlorophenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044373

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide (CID 109056705) is 3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide is O=C(Nc1ccc(F)c(Cl)c1)c1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide?
The InChIKey is KFEWWESCXUHKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c21-17-13-16(8-9-18(17)22)23-19(25)14-6-5-7-15(12-14)20(26)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11H2,(H,23,25).
What are the key properties of 3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide?
3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide has a molecular weight of 374.84 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide is sourced from PubChem (CID 109056705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).