N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide

C29H27F7N4O2 — CID 87844577

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESCNC(=O)N1CCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2cccnc2)CC1c1ccc(F)cc1C
InChIInChI=1S/C29H27F7N4O2/c1-17-10-22(30)5-6-24(17)25-14-23(7-9-39(25)27(42)37-2)40(26(41)19-4-3-8-38-15-19)16-18-11-20(28(31,32)33)13-21(12-18)29(34,35)36/h3-6,8,10-13,15,23,25H,7,9,14,16H2,1-2H3,(H,37,42)
InChIKeyJLEYOAJFICKRJV-UHFFFAOYSA-N
MW596.55 g/mol
LogP6.75
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 87844577) has the molecular formula C29H27F7N4O2 and a molecular weight of 596.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
PubChem CID87844577
Molecular FormulaC29H27F7N4O2
Molecular Weight596.55 g/mol
Exact Mass596.20
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESCNC(=O)N1CCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2cccnc2)CC1c1ccc(F)cc1C
InChIInChI=1S/C29H27F7N4O2/c1-17-10-22(30)5-6-24(17)25-14-23(7-9-39(25)27(42)37-2)40(26(41)19-4-3-8-38-15-19)16-18-11-20(28(31,32)33)13-21(12-18)29(34,35)36/h3-6,8,10-13,15,23,25H,7,9,14,16H2,1-2H3,(H,37,42)
InChIKeyJLEYOAJFICKRJV-UHFFFAOYSA-N
XLogP6.75
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.55
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-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 N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide (CID 87844577) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide is CNC(=O)N1CCC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2cccnc2)CC1c1ccc(F)cc1C.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is JLEYOAJFICKRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F7N4O2/c1-17-10-22(30)5-6-24(17)25-14-23(7-9-39(25)27(42)37-2)40(26(41)19-4-3-8-38-15-19)16-18-11-20(28(31,32)33)13-21(12-18)29(34,35)36/h3-6,8,10-13,15,23,25H,7,9,14,16H2,1-2H3,(H,37,42).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 596.55 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[2-(4-fluoro-2-methylphenyl)-1-(methylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87844577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).