6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one

C27H27ClF3N3O3 — CID 129198081

IUPAC6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESO=C(c1cccc(Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)c1)N1CCC(O)CC1
InChIInChI=1S/C27H27ClF3N3O3/c28-21-8-6-19(7-9-21)23-16-25(36)34(24(32-23)5-2-12-27(29,30)31)17-18-3-1-4-20(15-18)26(37)33-13-10-22(35)11-14-33/h1,3-4,6-9,15-16,22,35H,2,5,10-14,17H2
InChIKeyDSICCWKRICDPQG-UHFFFAOYSA-N
MW533.98 g/mol
LogP5.09
Rot. Bonds7

About 6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one

6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 129198081) has the molecular formula C27H27ClF3N3O3 and a molecular weight of 533.98 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID129198081
Molecular FormulaC27H27ClF3N3O3
Molecular Weight533.98 g/mol
Exact Mass533.17
IUPAC Name6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESO=C(c1cccc(Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)c1)N1CCC(O)CC1
InChIInChI=1S/C27H27ClF3N3O3/c28-21-8-6-19(7-9-21)23-16-25(36)34(24(32-23)5-2-12-27(29,30)31)17-18-3-1-4-20(15-18)26(37)33-13-10-22(35)11-14-33/h1,3-4,6-9,15-16,22,35H,2,5,10-14,17H2
InChIKeyDSICCWKRICDPQG-UHFFFAOYSA-N
XLogP5.09
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.98
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one 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-amino-2-oxoethyl)-3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]benzamide
CID 129198088
3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 159449379
[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 2794604
6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 130182392
2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetaldehyde
CID 130182467
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 53327739
3-[[6-oxo-2-(pentylamino)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]methyl]benzoic acid
CID 129198030
3-[4-(1-hydroxycyclohexyl)-2-oxobutyl]-2-(4,4,4-trifluorobutyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 161026814
[4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 11784568
N-(2-hydroxy-2-methylpropyl)-2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetamide
CID 137426159
[(3R)-3-hydroxypyrrolidin-1-yl]-[3-(2-methyl-6-propylpyrimidin-4-yl)phenyl]methanone
CID 122565117
(4-hydroxypiperidin-1-yl)-[3-(1H-pyrazol-5-yl)phenyl]methanone
CID 119070239

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 129198081) is 6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one is O=C(c1cccc(Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)c1)N1CCC(O)CC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is DSICCWKRICDPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O3/c28-21-8-6-19(7-9-21)23-16-25(36)34(24(32-23)5-2-12-27(29,30)31)17-18-3-1-4-20(15-18)26(37)33-13-10-22(35)11-14-33/h1,3-4,6-9,15-16,22,35H,2,5,10-14,17H2.
What are the key properties of 6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 533.98 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 129198081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).