1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone

C23H28FNO2 — CID 57100637

IUPAC1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)Cc1ccc(C2CCC(O)C(C(=O)Cc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H28FNO2/c1-25(2)15-17-3-7-18(8-4-17)19-9-12-22(26)21(14-19)23(27)13-16-5-10-20(24)11-6-16/h3-8,10-11,19,21-22,26H,9,12-15H2,1-2H3
InChIKeyQOTANLSLRQAIOQ-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.94
Rot. Bonds6

About 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone

1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone (PubChem CID 57100637) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone
PubChem CID57100637
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone
SMILESCN(C)Cc1ccc(C2CCC(O)C(C(=O)Cc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H28FNO2/c1-25(2)15-17-3-7-18(8-4-17)19-9-12-22(26)21(14-19)23(27)13-16-5-10-20(24)11-6-16/h3-8,10-11,19,21-22,26H,9,12-15H2,1-2H3
InChIKeyQOTANLSLRQAIOQ-UHFFFAOYSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 2-(4-fluorophenyl)acetate
CID 12971694
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 3-(4-fluorophenyl)propanoate
CID 21843704
5,5-Bis(4-fluorophenyl)-3-[hydroxy(piperidin-1-yl)methyl]pentan-2-one
CID 22413631
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 57209308
5,5-Bis(4-fluorophenyl)-3-(hydroxymethyl)-5-piperidin-1-ylpentan-2-one
CID 67739822
5-(4-Fluorophenyl)-3-(1-hydroxyethyl)-5-piperidin-1-ylpentan-2-one
CID 67739998
(2S,4S,5S)-2-(dibenzylamino)-5-hydroxy-4-methyl-1-phenylhexan-3-one
CID 101151796
3-[3-[4-[(Dimethylamino)methyl]phenyl]-4-fluorophenyl]butanoic acid
CID 110447470
Benzene;1-[4-[4-[(dimethylamino)methyl]phenyl]-1-hydroxycyclohexyl]ethanone
CID 21843719
1-[5-[4-[[Bis(prop-2-enyl)amino]methyl]phenyl]-2-hydroxycyclohexyl]ethanone
CID 56975416
3-(4-Chlorophenyl)-1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]prop-2-en-1-one
CID 56988654
1-[5-[4-[(Dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]butan-1-one
CID 57005149

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone (CID 57100637) is 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone is CN(C)Cc1ccc(C2CCC(O)C(C(=O)Cc3ccc(F)cc3)C2)cc1.
What is the InChIKey of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone?
The InChIKey is QOTANLSLRQAIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-25(2)15-17-3-7-18(8-4-17)19-9-12-22(26)21(14-19)23(27)13-16-5-10-20(24)11-6-16/h3-8,10-11,19,21-22,26H,9,12-15H2,1-2H3.
What are the key properties of 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone?
1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 369.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(dimethylamino)methyl]phenyl]-2-hydroxycyclohexyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 57100637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).