2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C18H21F3N2O2 — CID 109140728

IUPAC2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1CC1C(=O)N1CCCCCC1
InChIInChI=1S/C18H21F3N2O2/c19-18(20,21)12-6-5-7-13(10-12)22-16(24)14-11-15(14)17(25)23-8-3-1-2-4-9-23/h5-7,10,14-15H,1-4,8-9,11H2,(H,22,24)
InChIKeyMILFYGXMPXIGKJ-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.68
Rot. Bonds3

About 2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 109140728) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID109140728
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1CC1C(=O)N1CCCCCC1
InChIInChI=1S/C18H21F3N2O2/c19-18(20,21)12-6-5-7-13(10-12)22-16(24)14-11-15(14)17(25)23-8-3-1-2-4-9-23/h5-7,10,14-15H,1-4,8-9,11H2,(H,22,24)
InChIKeyMILFYGXMPXIGKJ-UHFFFAOYSA-N
XLogP3.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylpiperidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 109140438
2-(azepane-1-carbonyl)-N-(3-bromophenyl)cyclopropane-1-carboxamide
CID 109140751
2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 53270434
2-(azepane-1-carbonyl)-N-phenylcyclopropane-1-carboxamide
CID 109140677
N-(3-chlorophenyl)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131903
2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 109140738
2-N-cyclohexyl-1-N-[3-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109132496
methyl 3-[[2-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109132315
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
(3S)-1-(2,2-dimethylpropanoyl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 94857474
(3R)-1-[3-(trifluoromethyl)benzoyl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 94082199
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 109140728) is 2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)C1CC1C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is MILFYGXMPXIGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c19-18(20,21)12-6-5-7-13(10-12)22-16(24)14-11-15(14)17(25)23-8-3-1-2-4-9-23/h5-7,10,14-15H,1-4,8-9,11H2,(H,22,24).
What are the key properties of 2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 109140728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).