2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide

C25H30ClF3N4O3 — CID 148502641

IUPAC2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(CC(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)CC1
InChIInChI=1S/C25H30ClF3N4O3/c1-30-23(35)16-32-11-8-17(9-12-32)13-20(34)15-33-22(3-2-10-25(27,28)29)31-21(14-24(33)36)18-4-6-19(26)7-5-18/h4-7,14,17H,2-3,8-13,15-16H2,1H3,(H,30,35)
InChIKeyMKYJVVUKOYRVIP-UHFFFAOYSA-N
MW526.99 g/mol
LogP3.87
Rot. Bonds10

About 2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide

2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide (PubChem CID 148502641) has the molecular formula C25H30ClF3N4O3 and a molecular weight of 526.99 g/mol. Its IUPAC name is 2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide
PubChem CID148502641
Molecular FormulaC25H30ClF3N4O3
Molecular Weight526.99 g/mol
Exact Mass526.20
IUPAC Name2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(CC(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)CC1
InChIInChI=1S/C25H30ClF3N4O3/c1-30-23(35)16-32-11-8-17(9-12-32)13-20(34)15-33-22(3-2-10-25(27,28)29)31-21(14-24(33)36)18-4-6-19(26)7-5-18/h4-7,14,17H,2-3,8-13,15-16H2,1H3,(H,30,35)
InChIKeyMKYJVVUKOYRVIP-UHFFFAOYSA-N
XLogP3.87
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.99
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide (CID 148502641) is 2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCC(CC(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)CC1.
What is the InChIKey of 2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide?
The InChIKey is MKYJVVUKOYRVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N4O3/c1-30-23(35)16-32-11-8-17(9-12-32)13-20(34)15-33-22(3-2-10-25(27,28)29)31-21(14-24(33)36)18-4-6-19(26)7-5-18/h4-7,14,17H,2-3,8-13,15-16H2,1H3,(H,30,35).
What are the key properties of 2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide?
2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 526.99 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 148502641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).