1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

C22H27ClF3N7O — CID 86644314

IUPAC1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCN1CCN(c2nc(Cl)nc(N3CCC(C(=O)NCc4ccccc4C(F)(F)F)CC3)n2)CC1
InChIInChI=1S/C22H27ClF3N7O/c1-31-10-12-33(13-11-31)21-29-19(23)28-20(30-21)32-8-6-15(7-9-32)18(34)27-14-16-4-2-3-5-17(16)22(24,25)26/h2-5,15H,6-14H2,1H3,(H,27,34)
InChIKeyHNHXVCMNCLJNKD-UHFFFAOYSA-N
MW497.95 g/mol
LogP2.83
Rot. Bonds5

About 1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 86644314) has the molecular formula C22H27ClF3N7O and a molecular weight of 497.95 g/mol. Its IUPAC name is 1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID86644314
Molecular FormulaC22H27ClF3N7O
Molecular Weight497.95 g/mol
Exact Mass497.19
IUPAC Name1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESCN1CCN(c2nc(Cl)nc(N3CCC(C(=O)NCc4ccccc4C(F)(F)F)CC3)n2)CC1
InChIInChI=1S/C22H27ClF3N7O/c1-31-10-12-33(13-11-31)21-29-19(23)28-20(30-21)32-8-6-15(7-9-32)18(34)27-14-16-4-2-3-5-17(16)22(24,25)26/h2-5,15H,6-14H2,1H3,(H,27,34)
InChIKeyHNHXVCMNCLJNKD-UHFFFAOYSA-N
XLogP2.83
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]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-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 86644314) is 1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is CN1CCN(c2nc(Cl)nc(N3CCC(C(=O)NCc4ccccc4C(F)(F)F)CC3)n2)CC1.
What is the InChIKey of 1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is HNHXVCMNCLJNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N7O/c1-31-10-12-33(13-11-31)21-29-19(23)28-20(30-21)32-8-6-15(7-9-32)18(34)27-14-16-4-2-3-5-17(16)22(24,25)26/h2-5,15H,6-14H2,1H3,(H,27,34).
What are the key properties of 1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 497.95 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 86644314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).