2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one

C25H23ClF4N4O2 — CID 69461024

IUPAC2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESCC(C)C(=O)N1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C25H23ClF4N4O2/c1-15(2)24(36)33-11-9-32(10-12-33)21-14-22(35)34(18-6-3-16(4-7-18)25(28,29)30)23(31-21)19-8-5-17(26)13-20(19)27/h3-8,13-15H,9-12H2,1-2H3
InChIKeyWCHSCLRIRXDJFK-UHFFFAOYSA-N
MW522.93 g/mol
LogP5.02
Rot. Bonds4

About 2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one

2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 69461024) has the molecular formula C25H23ClF4N4O2 and a molecular weight of 522.93 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID69461024
Molecular FormulaC25H23ClF4N4O2
Molecular Weight522.93 g/mol
Exact Mass522.14
IUPAC Name2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESCC(C)C(=O)N1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C25H23ClF4N4O2/c1-15(2)24(36)33-11-9-32(10-12-33)21-14-22(35)34(18-6-3-16(4-7-18)25(28,29)30)23(31-21)19-8-5-17(26)13-20(19)27/h3-8,13-15H,9-12H2,1-2H3
InChIKeyWCHSCLRIRXDJFK-UHFFFAOYSA-N
XLogP5.02
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.93
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[2-(4-chloro-2-fluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-ethylcarbamic acid
CID 24861834
2-(2,4-dichlorophenyl)-6-(2,6-dimethylmorpholin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 69460504
N-[[1-[2-(2,4-dichlorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]amino]-N-hydroxymethanamine oxide
CID 162584154
1-[4-(5-fluoro-6-methoxy-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-one
CID 176811804
(2R)-2-amino-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 97341723
[1-[4-(4-chloro-2-methylphenyl)-6-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]piperidin-4-yl]-ethylcarbamic acid
CID 24861522
1-[(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(trifluoromethyl)quinoxalin-2-one
CID 92864956
2-methyl-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122340964
4-chloro-N-[(2S)-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]benzamide
CID 31615982
1-[4-(5-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 176935100
9-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[4-[3-(trifluoromethyl)-1,2-oxazole-5-carbonyl]piperazin-1-yl]pyrazino[1,2-a]pyrimidin-4-one
CID 177152144
1-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 137429725

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 69461024) is 2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is CC(C)C(=O)N1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3F)n2)CC1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is WCHSCLRIRXDJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF4N4O2/c1-15(2)24(36)33-11-9-32(10-12-33)21-14-22(35)34(18-6-3-16(4-7-18)25(28,29)30)23(31-21)19-8-5-17(26)13-20(19)27/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one?
2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 522.93 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-6-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 69461024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).