6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one

C25H29FN2O2 — CID 156552353

IUPAC6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one
SMILESCNC1(c2ccc(F)cc2)CCCC(c2cccc(C3(N)CCCCC3=O)c2)C1=O
InChIInChI=1S/C25H29FN2O2/c1-28-25(18-10-12-20(26)13-11-18)15-5-8-21(23(25)30)17-6-4-7-19(16-17)24(27)14-3-2-9-22(24)29/h4,6-7,10-13,16,21,28H,2-3,5,8-9,14-15,27H2,1H3
InChIKeyAHEOKKKCPRJKKB-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.07
Rot. Bonds4

About 6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one

6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one (PubChem CID 156552353) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is 6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one.

Molecular Properties

Compound Name6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one
PubChem CID156552353
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one
SMILESCNC1(c2ccc(F)cc2)CCCC(c2cccc(C3(N)CCCCC3=O)c2)C1=O
InChIInChI=1S/C25H29FN2O2/c1-28-25(18-10-12-20(26)13-11-18)15-5-8-21(23(25)30)17-6-4-7-19(16-17)24(27)14-3-2-9-22(24)29/h4,6-7,10-13,16,21,28H,2-3,5,8-9,14-15,27H2,1H3
InChIKeyAHEOKKKCPRJKKB-UHFFFAOYSA-N
XLogP4.07
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one?
The IUPAC name of 6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one (CID 156552353) is 6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one.
What is the SMILES notation for 6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one?
The canonical SMILES for 6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one is CNC1(c2ccc(F)cc2)CCCC(c2cccc(C3(N)CCCCC3=O)c2)C1=O.
What is the InChIKey of 6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one?
The InChIKey is AHEOKKKCPRJKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-28-25(18-10-12-20(26)13-11-18)15-5-8-21(23(25)30)17-6-4-7-19(16-17)24(27)14-3-2-9-22(24)29/h4,6-7,10-13,16,21,28H,2-3,5,8-9,14-15,27H2,1H3.
What are the key properties of 6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one?
6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one has a molecular weight of 408.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-amino-2-oxocyclohexyl)phenyl]-2-(4-fluorophenyl)-2-(methylamino)cyclohexan-1-one is sourced from PubChem (CID 156552353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).