N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide

C27H24F3N5O — CID 46090819

IUPACN-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C27H24F3N5O/c28-27(29,30)20-6-3-7-21(15-20)34-11-13-35(14-12-34)25-16-23(22-8-1-2-9-24(22)33-25)26(36)32-18-19-5-4-10-31-17-19/h1-10,15-17H,11-14,18H2,(H,32,36)
InChIKeyFHSBGDJIVNVFNW-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.91
Rot. Bonds5

About N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide

N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide (PubChem CID 46090819) has the molecular formula C27H24F3N5O and a molecular weight of 491.52 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
PubChem CID46090819
Molecular FormulaC27H24F3N5O
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC NameN-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIInChI=1S/C27H24F3N5O/c28-27(29,30)20-6-3-7-21(15-20)34-11-13-35(14-12-34)25-16-23(22-8-1-2-9-24(22)33-25)26(36)32-18-19-5-4-10-31-17-19/h1-10,15-17H,11-14,18H2,(H,32,36)
InChIKeyFHSBGDJIVNVFNW-UHFFFAOYSA-N
XLogP4.91
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(pyridin-3-ylmethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
CID 117090190
N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090884
N-(4-methylpentan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090822
N-methyl-N-(2-methylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090914
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinolin-4-yl]methanone
CID 92772651
N-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]quinoline-4-carboxamide
CID 46090994
2-pyridin-4-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carboxamide
CID 42749444
N-benzyl-2-(pyridin-3-ylmethylamino)quinoline-4-carboxamide
CID 117090770
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(pyridin-3-ylmethyl)thiourea
CID 100782417
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-4-carboxamide
CID 117090539
N-(pyridin-3-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 2336757
[2-(2-fluorophenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4557350

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide (CID 46090819) is N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide is O=C(NCc1cccnc1)c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12.
What is the InChIKey of N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
The InChIKey is FHSBGDJIVNVFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O/c28-27(29,30)20-6-3-7-21(15-20)34-11-13-35(14-12-34)25-16-23(22-8-1-2-9-24(22)33-25)26(36)32-18-19-5-4-10-31-17-19/h1-10,15-17H,11-14,18H2,(H,32,36).
What are the key properties of N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide?
N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 46090819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).