2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C23H22F3N5O — CID 117087020

IUPAC2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C23H22F3N5O/c24-23(25,26)19-5-3-4-17(14-19)16-29-22(32)18-7-9-28-21(15-18)31-12-10-30(11-13-31)20-6-1-2-8-27-20/h1-9,14-15H,10-13,16H2,(H,29,32)
InChIKeySBGGWQQTQLLKBW-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.75
Rot. Bonds5

About 2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 117087020) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID117087020
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(N2CCN(c3ccccn3)CC2)c1
InChIInChI=1S/C23H22F3N5O/c24-23(25,26)19-5-3-4-17(14-19)16-29-22(32)18-7-9-28-21(15-18)31-12-10-30(11-13-31)20-6-1-2-8-27-20/h1-9,14-15H,10-13,16H2,(H,29,32)
InChIKeySBGGWQQTQLLKBW-UHFFFAOYSA-N
XLogP3.75
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 109169442
N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 59192094
2-[(1-benzylpiperidin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117093231
2-(4-morpholin-4-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117092220
N-[2-(4-hydroxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)pyridine-4-carboxamide
CID 117091113
2-(2-cyclopropyl-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 149457957
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-[(4-methylphenyl)methyl]-2-(4-phenylpiperazin-1-yl)pyridine-4-carboxamide
CID 109169913
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(pyridin-2-ylmethyl)pyridine-4-carboxamide
CID 109171642
N-benzyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 109209654
N-[[3-(trifluoromethyl)phenyl]methyl]furan-3-carboxamide
CID 27515082
N-[(3-methylphenyl)methyl]-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109347173

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 117087020) is 2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(N2CCN(c3ccccn3)CC2)c1.
What is the InChIKey of 2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is SBGGWQQTQLLKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c24-23(25,26)19-5-3-4-17(14-19)16-29-22(32)18-7-9-28-21(15-18)31-12-10-30(11-13-31)20-6-1-2-8-27-20/h1-9,14-15H,10-13,16H2,(H,29,32).
What are the key properties of 2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 441.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 117087020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).