(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone

C18H18F3N3O — CID 30773012

IUPAC(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)16-7-6-15(12-22-16)17(25)24-10-8-23(9-11-24)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyAGEPPZKFCHRBHM-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.06
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone

(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 30773012) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID30773012
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)16-7-6-15(12-22-16)17(25)24-10-8-23(9-11-24)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyAGEPPZKFCHRBHM-UHFFFAOYSA-N
XLogP3.06
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 33497333
N-methyl-2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]acetamide
CID 134025795
N-tert-butyl-2-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]acetamide
CID 39463575
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065
1-[5-(4-benzylpiperazine-1-carbonyl)-2-pyridinyl]-2-(1-benzylpiperidin-4-yl)ethanone
CID 58073212
(4-hydroxypiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 43424156
5-(4-benzylpiperazine-1-carbonyl)-N-(1-benzylpiperidin-4-yl)pyridine-2-carboxamide
CID 56650667
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
(4-benzylpiperazin-1-yl)-[3-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 19290787
(4-benzylpiperazin-1-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109159553
(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 162626442
(4-benzylpiperazin-1-yl)-[6-(pentylamino)-3-pyridinyl]methanone
CID 109159554

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 30773012) is (4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is AGEPPZKFCHRBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c19-18(20,21)16-7-6-15(12-22-16)17(25)24-10-8-23(9-11-24)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 349.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 30773012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).