N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide

C14H24F3N3O — CID 86800121

IUPACN-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)NC(C2CCCC2)C(F)(F)F)CC1
InChIInChI=1S/C14H24F3N3O/c1-19-7-4-8-20(10-9-19)13(21)18-12(14(15,16)17)11-5-2-3-6-11/h11-12H,2-10H2,1H3,(H,18,21)
InChIKeyHBILKILXOMKRRD-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.45
Rot. Bonds2

About N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide

N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide (PubChem CID 86800121) has the molecular formula C14H24F3N3O and a molecular weight of 307.36 g/mol. Its IUPAC name is N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide
PubChem CID86800121
Molecular FormulaC14H24F3N3O
Molecular Weight307.36 g/mol
Exact Mass307.19
IUPAC NameN-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)NC(C2CCCC2)C(F)(F)F)CC1
InChIInChI=1S/C14H24F3N3O/c1-19-7-4-8-20(10-9-19)13(21)18-12(14(15,16)17)11-5-2-3-6-11/h11-12H,2-10H2,1H3,(H,18,21)
InChIKeyHBILKILXOMKRRD-UHFFFAOYSA-N
XLogP2.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide (CID 86800121) is N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide is CN1CCCN(C(=O)NC(C2CCCC2)C(F)(F)F)CC1.
What is the InChIKey of N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is HBILKILXOMKRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O/c1-19-7-4-8-20(10-9-19)13(21)18-12(14(15,16)17)11-5-2-3-6-11/h11-12H,2-10H2,1H3,(H,18,21).
What are the key properties of N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide?
N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 307.36 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopentyl-2,2,2-trifluoroethyl)-4-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86800121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).