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

C27H24F3N5O — CID 122174297

IUPACN-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide
SMILESCN(C(=O)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24F3N5O/c1-33(20-8-6-7-19(17-20)27(28,29)30)26(36)23-18-32-25(22-10-3-2-9-21(22)23)35-15-13-34(14-16-35)24-11-4-5-12-31-24/h2-12,17-18H,13-16H2,1H3
InChIKeyKJSROWIUOMMZNU-UHFFFAOYSA-N
MW491.52 g/mol
LogP5.25
Rot. Bonds4

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

N-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide (PubChem CID 122174297) has the molecular formula C27H24F3N5O and a molecular weight of 491.52 g/mol. Its IUPAC name is N-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide
PubChem CID122174297
Molecular FormulaC27H24F3N5O
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC NameN-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide
SMILESCN(C(=O)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24F3N5O/c1-33(20-8-6-7-19(17-20)27(28,29)30)26(36)23-18-32-25(22-10-3-2-9-21(22)23)35-15-13-34(14-16-35)24-11-4-5-12-31-24/h2-12,17-18H,13-16H2,1H3
InChIKeyKJSROWIUOMMZNU-UHFFFAOYSA-N
XLogP5.25
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
N-[2-(dimethylamino)ethyl]-1-(4-pyridin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 126476974
(4-phenylpiperazin-1-yl)-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 122174293
2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117087020
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 10343628
morpholin-4-yl-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 15992231
N-methyl-2-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 22245166
5-bromo-N-methyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 70483864
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 126476890
N,2-dimethyl-N-[2-[methyl-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 118041352
(4-pyridin-2-ylpiperazin-1-yl)-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 112790807
1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
CID 106766477

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide?
The IUPAC name of N-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide (CID 122174297) is N-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide.
What is the SMILES notation for N-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide?
The canonical SMILES for N-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide is CN(C(=O)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide?
The InChIKey is KJSROWIUOMMZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O/c1-33(20-8-6-7-19(17-20)27(28,29)30)26(36)23-18-32-25(22-10-3-2-9-21(22)23)35-15-13-34(14-16-35)24-11-4-5-12-31-24/h2-12,17-18H,13-16H2,1H3.
What are the key properties of N-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide?
N-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 122174297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).