[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C22H17ClF3N3O2 — CID 55785069

IUPAC[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2cc(Cl)nc3ccccc23)CC1
InChIInChI=1S/C22H17ClF3N3O2/c23-19-13-17(16-6-1-2-7-18(16)27-19)21(31)29-10-8-28(9-11-29)20(30)14-4-3-5-15(12-14)22(24,25)26/h1-7,12-13H,8-11H2
InChIKeyYSUSGLSQBMSABZ-UHFFFAOYSA-N
MW447.84 g/mol
LogP4.51
Rot. Bonds2

About [4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 55785069) has the molecular formula C22H17ClF3N3O2 and a molecular weight of 447.84 g/mol. Its IUPAC name is [4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID55785069
Molecular FormulaC22H17ClF3N3O2
Molecular Weight447.84 g/mol
Exact Mass447.10
IUPAC Name[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2cc(Cl)nc3ccccc23)CC1
InChIInChI=1S/C22H17ClF3N3O2/c23-19-13-17(16-6-1-2-7-18(16)27-19)21(31)29-10-8-28(9-11-29)20(30)14-4-3-5-15(12-14)22(24,25)26/h1-7,12-13H,8-11H2
InChIKeyYSUSGLSQBMSABZ-UHFFFAOYSA-N
XLogP4.51
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-(benzo[f]quinoline-5-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55785012
(2-chloroquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 8010507
[2-(2-fluorophenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4557350
1-[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 55917218
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55747004
5-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122053080
[2-(4-methoxyphenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1011234
(4-aminophenyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119720545
[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 90037347
(2-chloroquinolin-4-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 104920816
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 55785069) is [4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2cc(Cl)nc3ccccc23)CC1.
What is the InChIKey of [4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is YSUSGLSQBMSABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2/c23-19-13-17(16-6-1-2-7-18(16)27-19)21(31)29-10-8-28(9-11-29)20(30)14-4-3-5-15(12-14)22(24,25)26/h1-7,12-13H,8-11H2.
What are the key properties of [4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 447.84 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 55785069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).