4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide

C21H21F3N2O2 — CID 109049168

IUPAC4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)17-6-5-7-18(14-17)25-19(27)15-8-10-16(11-9-15)20(28)26-12-3-1-2-4-13-26/h5-11,14H,1-4,12-13H2,(H,25,27)
InChIKeyDOYDREMLHKVEQS-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.97
Rot. Bonds3

About 4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide

4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 109049168) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID109049168
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H21F3N2O2/c22-21(23,24)17-6-5-7-18(14-17)25-19(27)15-8-10-16(11-9-15)20(28)26-12-3-1-2-4-13-26/h5-11,14H,1-4,12-13H2,(H,25,27)
InChIKeyDOYDREMLHKVEQS-UHFFFAOYSA-N
XLogP4.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-[4-(azepane-1-carbonyl)anilino]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54835179
3-[[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844480
3-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844350
2-[4-(azepane-1-carbonyl)anilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54834910
N-phenyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044285
methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
CID 109049175
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
4-sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107020049
(3R)-1-[3-(trifluoromethyl)benzoyl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 94082199
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 62238140
2-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 20959316

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide (CID 109049168) is 4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DOYDREMLHKVEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c22-21(23,24)17-6-5-7-18(14-17)25-19(27)15-8-10-16(11-9-15)20(28)26-12-3-1-2-4-13-26/h5-11,14H,1-4,12-13H2,(H,25,27).
What are the key properties of 4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide?
4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 390.41 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 109049168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).