4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide

C28H30F2N4O2 — CID 118378166

IUPAC4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
SMILESCc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C28H30F2N4O2/c1-17-10-18(2)12-20(11-17)15-32-28(36)24-16-31-19(3)33-27(24)21-6-8-34(9-7-21)26(35)13-22-4-5-23(29)14-25(22)30/h4-5,10-12,14,16,21H,6-9,13,15H2,1-3H3,(H,32,36)
InChIKeyORAWQXRLFWYGMZ-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.56
Rot. Bonds6

About 4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide

4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide (PubChem CID 118378166) has the molecular formula C28H30F2N4O2 and a molecular weight of 492.57 g/mol. Its IUPAC name is 4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
PubChem CID118378166
Molecular FormulaC28H30F2N4O2
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
SMILESCc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C28H30F2N4O2/c1-17-10-18(2)12-20(11-17)15-32-28(36)24-16-31-19(3)33-27(24)21-6-8-34(9-7-21)26(35)13-22-4-5-23(29)14-25(22)30/h4-5,10-12,14,16,21H,6-9,13,15H2,1-3H3,(H,32,36)
InChIKeyORAWQXRLFWYGMZ-UHFFFAOYSA-N
XLogP4.56
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-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 4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide?
The IUPAC name of 4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide (CID 118378166) is 4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide is Cc1cc(C)cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3ccc(F)cc3F)CC2)c1.
What is the InChIKey of 4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide?
The InChIKey is ORAWQXRLFWYGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O2/c1-17-10-18(2)12-20(11-17)15-32-28(36)24-16-31-19(3)33-27(24)21-6-8-34(9-7-21)26(35)13-22-4-5-23(29)14-25(22)30/h4-5,10-12,14,16,21H,6-9,13,15H2,1-3H3,(H,32,36).
What are the key properties of 4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide?
4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide has a molecular weight of 492.57 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 118378166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).