1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide

C23H24F6N4O3 — CID 129198198

IUPAC1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3)cc2=O)CC1
InChIInChI=1S/C23H24F6N4O3/c24-22(25,26)9-1-2-18-31-17(14-3-5-16(6-4-14)23(27,28)29)12-19(34)33(18)13-20(35)32-10-7-15(8-11-32)21(30)36/h3-6,12,15H,1-2,7-11,13H2,(H2,30,36)
InChIKeyQHFMQFFKUILVJR-UHFFFAOYSA-N
MW518.46 g/mol
LogP3.54
Rot. Bonds7

About 1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide

1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide (PubChem CID 129198198) has the molecular formula C23H24F6N4O3 and a molecular weight of 518.46 g/mol. Its IUPAC name is 1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide
PubChem CID129198198
Molecular FormulaC23H24F6N4O3
Molecular Weight518.46 g/mol
Exact Mass518.18
IUPAC Name1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3)cc2=O)CC1
InChIInChI=1S/C23H24F6N4O3/c24-22(25,26)9-1-2-18-31-17(14-3-5-16(6-4-14)23(27,28)29)12-19(34)33(18)13-20(35)32-10-7-15(8-11-32)21(30)36/h3-6,12,15H,1-2,7-11,13H2,(H2,30,36)
InChIKeyQHFMQFFKUILVJR-UHFFFAOYSA-N
XLogP3.54
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide (CID 129198198) is 1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(C(F)(F)F)cc3)cc2=O)CC1.
What is the InChIKey of 1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide?
The InChIKey is QHFMQFFKUILVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N4O3/c24-22(25,26)9-1-2-18-31-17(14-3-5-16(6-4-14)23(27,28)29)12-19(34)33(18)13-20(35)32-10-7-15(8-11-32)21(30)36/h3-6,12,15H,1-2,7-11,13H2,(H2,30,36).
What are the key properties of 1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide?
1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-oxo-2-(4,4,4-trifluorobutyl)-4-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 129198198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).