2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C18H20ClF3N2O2 — CID 109140738

IUPAC2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CC1C(=O)N1CCCCCC1
InChIInChI=1S/C18H20ClF3N2O2/c19-14-6-5-11(18(20,21)22)9-15(14)23-16(25)12-10-13(12)17(26)24-7-3-1-2-4-8-24/h5-6,9,12-13H,1-4,7-8,10H2,(H,23,25)
InChIKeyDOBXNDYWUKIKHK-UHFFFAOYSA-N
MW388.82 g/mol
LogP4.34
Rot. Bonds3

About 2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 109140738) has the molecular formula C18H20ClF3N2O2 and a molecular weight of 388.82 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID109140738
Molecular FormulaC18H20ClF3N2O2
Molecular Weight388.82 g/mol
Exact Mass388.12
IUPAC Name2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CC1C(=O)N1CCCCCC1
InChIInChI=1S/C18H20ClF3N2O2/c19-14-6-5-11(18(20,21)22)9-15(14)23-16(25)12-10-13(12)17(26)24-7-3-1-2-4-8-24/h5-6,9,12-13H,1-4,7-8,10H2,(H,23,25)
InChIKeyDOBXNDYWUKIKHK-UHFFFAOYSA-N
XLogP4.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 109140728
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108984030
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 819921
N-(3,4-dichlorophenyl)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131966
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]acetamide
CID 166602037
N-(4-chloro-2-methylphenyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132288
2-(azepan-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 722242
2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941371
3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 66033051
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 106738599
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43120795
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-phenylpiperidine-4-carboxamide
CID 17152284

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 109140738) is 2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CC1C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is DOBXNDYWUKIKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N2O2/c19-14-6-5-11(18(20,21)22)9-15(14)23-16(25)12-10-13(12)17(26)24-7-3-1-2-4-8-24/h5-6,9,12-13H,1-4,7-8,10H2,(H,23,25).
What are the key properties of 2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
2-(azepane-1-carbonyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 388.82 g/mol, XLogP of 4.34, 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-[2-chloro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 109140738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).