(3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone

C21H16Cl2F3N3O — CID 2809481

IUPAC(3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C21H16Cl2F3N3O/c22-14-9-13(10-15(23)11-14)20(30)29-7-5-28(6-8-29)18-12-19(21(24,25)26)27-17-4-2-1-3-16(17)18/h1-4,9-12H,5-8H2
InChIKeyLUUOWXXADLJYNT-UHFFFAOYSA-N
MW454.28 g/mol
LogP5.52
Rot. Bonds2

About (3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone

(3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone (PubChem CID 2809481) has the molecular formula C21H16Cl2F3N3O and a molecular weight of 454.28 g/mol. Its IUPAC name is (3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
PubChem CID2809481
Molecular FormulaC21H16Cl2F3N3O
Molecular Weight454.28 g/mol
Exact Mass453.06
IUPAC Name(3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C21H16Cl2F3N3O/c22-14-9-13(10-15(23)11-14)20(30)29-7-5-28(6-8-29)18-12-19(21(24,25)26)27-17-4-2-1-3-16(17)18/h1-4,9-12H,5-8H2
InChIKeyLUUOWXXADLJYNT-UHFFFAOYSA-N
XLogP5.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 2822624
(5-methyl-1-propylpyrazol-4-yl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 131949132
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-(trifluoromethyl)quinoline
CID 2822622
4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133316552
2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543136
2-[4-[3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]acetamide
CID 166110468
tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 166110445
1-[4-oxo-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]butyl]piperidin-2-one
CID 131899215
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55558490
[4-(2-chloroquinoline-4-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55785069
[4-(2-methylpropyl)piperazin-1-yl]-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
CID 21399777
(3,3-difluoroazetidin-1-yl)-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone
CID 68811410

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone (CID 2809481) is (3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone is O=C(c1cc(Cl)cc(Cl)c1)N1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1.
What is the InChIKey of (3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone?
The InChIKey is LUUOWXXADLJYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O/c22-14-9-13(10-15(23)11-14)20(30)29-7-5-28(6-8-29)18-12-19(21(24,25)26)27-17-4-2-1-3-16(17)18/h1-4,9-12H,5-8H2.
What are the key properties of (3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone?
(3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone has a molecular weight of 454.28 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 2809481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).