N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide

C25H25FN4O — CID 46327198

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESO=C(NCCC1=CCCCC1)c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1
InChIInChI=1S/C25H25FN4O/c26-21-10-4-8-19(14-21)23-16-24(29-17-28-23)30-22-11-5-9-20(15-22)25(31)27-13-12-18-6-2-1-3-7-18/h4-6,8-11,14-17H,1-3,7,12-13H2,(H,27,31)(H,28,29,30)
InChIKeyQYVMRMOZQBNVSB-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.65
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide

N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 46327198) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
PubChem CID46327198
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESO=C(NCCC1=CCCCC1)c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1
InChIInChI=1S/C25H25FN4O/c26-21-10-4-8-19(14-21)23-16-24(29-17-28-23)30-22-11-5-9-20(15-22)25(31)27-13-12-18-6-2-1-3-7-18/h4-6,8-11,14-17H,1-3,7,12-13H2,(H,27,31)(H,28,29,30)
InChIKeyQYVMRMOZQBNVSB-UHFFFAOYSA-N
XLogP5.65
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]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

N-[2-(cyclohexen-1-yl)ethyl]-6-(3-fluoroanilino)pyrimidine-4-carboxamide
CID 109342721
N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]benzamide
CID 46322394
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
CID 50783694
1-[3-[[6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112856617
N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783573
N-(3,4-dimethylphenyl)-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327207
6-(3-chloroanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide
CID 109152824
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783465
3-[[6-(3-fluorophenyl)pyridazin-3-yl]amino]-N-(2-phenylethyl)benzamide
CID 46322463
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109323473
N-[2-(cyclohexen-1-yl)ethyl]-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 46375075
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109052462

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide (CID 46327198) is N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is O=C(NCCC1=CCCCC1)c1cccc(Nc2cc(-c3cccc(F)c3)ncn2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is QYVMRMOZQBNVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c26-21-10-4-8-19(14-21)23-16-24(29-17-28-23)30-22-11-5-9-20(15-22)25(31)27-13-12-18-6-2-1-3-7-18/h4-6,8-11,14-17H,1-3,7,12-13H2,(H,27,31)(H,28,29,30).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 416.50 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46327198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).