3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide

C14H16F3N3O — CID 22077764

IUPAC3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cc(C2CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)11-6-9(8-3-1-2-4-8)5-10(7-11)12(21)20-13(18)19/h5-8H,1-4H2,(H4,18,19,20,21)
InChIKeyROSFBFJHTPHRAH-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.78
Rot. Bonds2

About 3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide

3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide (PubChem CID 22077764) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
PubChem CID22077764
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
SMILESNC(N)=NC(=O)c1cc(C2CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O/c15-14(16,17)11-6-9(8-3-1-2-4-8)5-10(7-11)12(21)20-13(18)19/h5-8H,1-4H2,(H4,18,19,20,21)
InChIKeyROSFBFJHTPHRAH-UHFFFAOYSA-N
XLogP2.78
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22076624
4-cyclohexyl-N-(diaminomethylidene)benzamide;hydrochloride
CID 67605015
N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide
CID 14346364
methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate
CID 155804257
[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
3-acetyl-5-cyclopentyl-N-(diaminomethylidene)-4-methoxybenzamide
CID 22078532
3-cyclohexyl-5-fluorobenzoic acid
CID 83382352
3-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 165436239
3-piperidin-4-yl-N-propyl-5-(trifluoromethyl)benzamide
CID 165436228
3-cyclopropyl-5-(trifluoromethyl)benzenesulfonyl chloride
CID 119082926
1,3,5-tricyclopentylbenzene
CID 611596
2-chloro-N-(diaminomethylidene)-3-methyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 22446891

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide (CID 22077764) is 3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide is NC(N)=NC(=O)c1cc(C2CCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
The InChIKey is ROSFBFJHTPHRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c15-14(16,17)11-6-9(8-3-1-2-4-8)5-10(7-11)12(21)20-13(18)19/h5-8H,1-4H2,(H4,18,19,20,21).
What are the key properties of 3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide?
3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide has a molecular weight of 299.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 22077764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).