1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

C25H26F3N5O2 — CID 134800087

IUPAC1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(Nc2ccnc(N3CCCC(C(=O)NCc4ccc(C(F)(F)F)cc4)C3)n2)cc1
InChIInChI=1S/C25H26F3N5O2/c1-35-21-10-8-20(9-11-21)31-22-12-13-29-24(32-22)33-14-2-3-18(16-33)23(34)30-15-17-4-6-19(7-5-17)25(26,27)28/h4-13,18H,2-3,14-16H2,1H3,(H,30,34)(H,29,31,32)
InChIKeyFLNSUOVGPNJRMP-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.78
Rot. Bonds7

About 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide

1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 134800087) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID134800087
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(Nc2ccnc(N3CCCC(C(=O)NCc4ccc(C(F)(F)F)cc4)C3)n2)cc1
InChIInChI=1S/C25H26F3N5O2/c1-35-21-10-8-20(9-11-21)31-22-12-13-29-24(32-22)33-14-2-3-18(16-33)23(34)30-15-17-4-6-19(7-5-17)25(26,27)28/h4-13,18H,2-3,14-16H2,1H3,(H,30,34)(H,29,31,32)
InChIKeyFLNSUOVGPNJRMP-UHFFFAOYSA-N
XLogP4.78
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-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-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide (CID 134800087) is 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is COc1ccc(Nc2ccnc(N3CCCC(C(=O)NCc4ccc(C(F)(F)F)cc4)C3)n2)cc1.
What is the InChIKey of 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is FLNSUOVGPNJRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-35-21-10-8-20(9-11-21)31-22-12-13-29-24(32-22)33-14-2-3-18(16-33)23(34)30-15-17-4-6-19(7-5-17)25(26,27)28/h4-13,18H,2-3,14-16H2,1H3,(H,30,34)(H,29,31,32).
What are the key properties of 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide?
1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 134800087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).