4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide

C12H22F3N3O — CID 165487439

IUPAC4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide
SMILESCC(C)CNC(=O)N1CCC(N)C(C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O/c1-8(2)7-17-11(19)18-5-3-9(12(13,14)15)10(16)4-6-18/h8-10H,3-7,16H2,1-2H3,(H,17,19)
InChIKeyJHXFMZSWXBIADC-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.95
Rot. Bonds2

About 4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide

4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide (PubChem CID 165487439) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide
PubChem CID165487439
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide
SMILESCC(C)CNC(=O)N1CCC(N)C(C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O/c1-8(2)7-17-11(19)18-5-3-9(12(13,14)15)10(16)4-6-18/h8-10H,3-7,16H2,1-2H3,(H,17,19)
InChIKeyJHXFMZSWXBIADC-UHFFFAOYSA-N
XLogP1.95
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
ethane;3-(2-hydroxypropan-2-yl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 164556104
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
4-(4-hydroxybenzoyl)-N-(2-methylpropyl)piperidine-1-carboxamide
CID 86999128
3-[1-(2-methylpropylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 63877301
(4aS,9aR)-4-methyl-N-(2-methylpropyl)-1,1-dioxo-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155840537
N-(2-methylpropyl)-4-propanoylpiperazine-1-carboxamide
CID 23963068
N-ethyl-4-(2-methylpropylamino)piperidine-1-carboxamide
CID 115903388
1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 113405670
tert-butyl (3R,4R)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 86327283
tert-butyl N-[(3R)-1-(2-methylpropylcarbamoyl)piperidin-3-yl]carbamate
CID 94648216
3,3,4,4-tetrafluoro-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 128659331

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide?
The IUPAC name of 4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide (CID 165487439) is 4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide.
What is the SMILES notation for 4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide?
The canonical SMILES for 4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide is CC(C)CNC(=O)N1CCC(N)C(C(F)(F)F)CC1.
What is the InChIKey of 4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide?
The InChIKey is JHXFMZSWXBIADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O/c1-8(2)7-17-11(19)18-5-3-9(12(13,14)15)10(16)4-6-18/h8-10H,3-7,16H2,1-2H3,(H,17,19).
What are the key properties of 4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide?
4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide has a molecular weight of 281.32 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-methylpropyl)-5-(trifluoromethyl)azepane-1-carboxamide is sourced from PubChem (CID 165487439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).