[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone

C21H19F3N4O — CID 78844795

IUPAC[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1cnc2ccccc2c1C(F)(F)F)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)19-16-3-1-2-4-18(16)26-13-17(19)20(29)28-11-9-27(10-12-28)14-15-5-7-25-8-6-15/h1-8,13H,9-12,14H2
InChIKeyBAFHVTACMVAJIN-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.61
Rot. Bonds3

About [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone

[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone (PubChem CID 78844795) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone.

Molecular Properties

Compound Name[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone
PubChem CID78844795
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone
SMILESO=C(c1cnc2ccccc2c1C(F)(F)F)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)19-16-3-1-2-4-18(16)26-13-17(19)20(29)28-11-9-27(10-12-28)14-15-5-7-25-8-6-15/h1-8,13H,9-12,14H2
InChIKeyBAFHVTACMVAJIN-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-[4-[4-(trifluoromethyl)quinoline-3-carbonyl]piperazin-1-yl]acetamide
CID 78844945
quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78829355
(2-propan-2-ylquinolin-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 51206249
quinolin-5-yl-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 37358886
oxolan-2-yl-[4-[4-(trifluoromethyl)quinoline-3-carbonyl]piperazin-1-yl]methanone
CID 78844521
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone
CID 78856397
(4-benzylpiperazin-1-yl)-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 21105184
(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 55791893
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(2,3-dimethylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856697
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856061
(2-chlorofuran-3-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 106686183

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone?
The IUPAC name of [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone (CID 78844795) is [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone.
What is the SMILES notation for [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone?
The canonical SMILES for [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone is O=C(c1cnc2ccccc2c1C(F)(F)F)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone?
The InChIKey is BAFHVTACMVAJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)19-16-3-1-2-4-18(16)26-13-17(19)20(29)28-11-9-27(10-12-28)14-15-5-7-25-8-6-15/h1-8,13H,9-12,14H2.
What are the key properties of [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone?
[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone has a molecular weight of 400.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-4-ylmethyl)piperazin-1-yl]-[4-(trifluoromethyl)quinolin-3-yl]methanone is sourced from PubChem (CID 78844795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).