N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide

C17H20FN3O2 — CID 95751988

IUPACN'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide
SMILESC[C@@H]1CCC[C@H](CNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C17H20FN3O2/c1-11-3-2-4-12(7-11)10-20-16(22)17(23)21-14-5-6-15(18)13(8-14)9-19/h5-6,8,11-12H,2-4,7,10H2,1H3,(H,20,22)(H,21,23)/t11-,12+/m1/s1
InChIKeyVVQQNOANTMTFGN-NEPJUHHUSA-N
MW317.36 g/mol
LogP2.58
Rot. Bonds3

About N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide

N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide (PubChem CID 95751988) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide
PubChem CID95751988
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC NameN'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide
SMILESC[C@@H]1CCC[C@H](CNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C17H20FN3O2/c1-11-3-2-4-12(7-11)10-20-16(22)17(23)21-14-5-6-15(18)13(8-14)9-19/h5-6,8,11-12H,2-4,7,10H2,1H3,(H,20,22)(H,21,23)/t11-,12+/m1/s1
InChIKeyVVQQNOANTMTFGN-NEPJUHHUSA-N
XLogP2.58
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide 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

N-(3-cyano-4-fluorophenyl)-2-cyclopentylacetamide
CID 62315620
3-amino-N-(3-cyano-4-fluorophenyl)cyclohexane-1-carboxamide
CID 63044726
2-chloro-N-(3-cyano-4-fluorophenyl)prop-2-enamide
CID 130856187
N'-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]oxamide
CID 111490629
5-(cyclohexylmethylamino)-2-fluorobenzonitrile
CID 62317493
N-(3-cyano-4-fluorophenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79208842
4-[(3-cyano-4-fluoroanilino)methyl]cyclohexane-1-carboxylic acid
CID 172582938
N'-(4-chloro-2-fluorophenyl)-N-[(3-hydroxycyclohexyl)methyl]oxamide
CID 111490664
2-fluoro-5-[[2-(3-methylcyclohexyl)ethylamino]methyl]benzonitrile
CID 107880249
N-(3-cyano-4-fluorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103760902
N'-(3,4-difluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]oxamide
CID 111490961
N-(3-cyano-4-fluorophenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 103163570

Frequently Asked Questions

What is the IUPAC name of N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide?
The IUPAC name of N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide (CID 95751988) is N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide.
What is the SMILES notation for N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide?
The canonical SMILES for N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide is C[C@@H]1CCC[C@H](CNC(=O)C(=O)Nc2ccc(F)c(C#N)c2)C1.
What is the InChIKey of N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide?
The InChIKey is VVQQNOANTMTFGN-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-11-3-2-4-12(7-11)10-20-16(22)17(23)21-14-5-6-15(18)13(8-14)9-19/h5-6,8,11-12H,2-4,7,10H2,1H3,(H,20,22)(H,21,23)/t11-,12+/m1/s1.
What are the key properties of N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide?
N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide has a molecular weight of 317.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cyano-4-fluorophenyl)-N-[[(1S,3R)-3-methylcyclohexyl]methyl]oxamide is sourced from PubChem (CID 95751988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).