1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one

C21H24F2N2O — CID 70444245

IUPAC1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one
SMILESCCC(=O)C1CCC(c2cnc(C(F)Cc3ccc(F)cc3)nc2)CC1
InChIInChI=1S/C21H24F2N2O/c1-2-20(26)16-7-5-15(6-8-16)17-12-24-21(25-13-17)19(23)11-14-3-9-18(22)10-4-14/h3-4,9-10,12-13,15-16,19H,2,5-8,11H2,1H3
InChIKeyKVXMRDWTHHPWSG-UHFFFAOYSA-N
MW358.43 g/mol
LogP5.12
Rot. Bonds6

About 1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one

1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one (PubChem CID 70444245) has the molecular formula C21H24F2N2O and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one
PubChem CID70444245
Molecular FormulaC21H24F2N2O
Molecular Weight358.43 g/mol
Exact Mass358.19
IUPAC Name1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one
SMILESCCC(=O)C1CCC(c2cnc(C(F)Cc3ccc(F)cc3)nc2)CC1
InChIInChI=1S/C21H24F2N2O/c1-2-20(26)16-7-5-15(6-8-16)17-12-24-21(25-13-17)19(23)11-14-3-9-18(22)10-4-14/h3-4,9-10,12-13,15-16,19H,2,5-8,11H2,1H3
InChIKeyKVXMRDWTHHPWSG-UHFFFAOYSA-N
XLogP5.12
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one?
The IUPAC name of 1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one (CID 70444245) is 1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one?
The canonical SMILES for 1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one is CCC(=O)C1CCC(c2cnc(C(F)Cc3ccc(F)cc3)nc2)CC1.
What is the InChIKey of 1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one?
The InChIKey is KVXMRDWTHHPWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O/c1-2-20(26)16-7-5-15(6-8-16)17-12-24-21(25-13-17)19(23)11-14-3-9-18(22)10-4-14/h3-4,9-10,12-13,15-16,19H,2,5-8,11H2,1H3.
What are the key properties of 1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one?
1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one has a molecular weight of 358.43 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[1-fluoro-2-(4-fluorophenyl)ethyl]pyrimidin-5-yl]cyclohexyl]propan-1-one is sourced from PubChem (CID 70444245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).