(3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone

C21H18F3N3O2 — CID 133400999

IUPAC(3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(O)c1)N1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)15-4-5-17-18(13-15)25-7-6-19(17)26-8-10-27(11-9-26)20(29)14-2-1-3-16(28)12-14/h1-7,12-13,28H,8-11H2
InChIKeyYPYANNDIGIHBDT-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.92
Rot. Bonds2

About (3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone

(3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone (PubChem CID 133400999) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is (3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
PubChem CID133400999
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name(3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(O)c1)N1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)15-4-5-17-18(13-15)25-7-6-19(17)26-8-10-27(11-9-26)20(29)14-2-1-3-16(28)12-14/h1-7,12-13,28H,8-11H2
InChIKeyYPYANNDIGIHBDT-UHFFFAOYSA-N
XLogP3.92
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

oxolan-2-yl-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone
CID 171996126
N-(4-phenoxyphenyl)-4-[7-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxamide
CID 11283270
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
7-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinoline
CID 133401314
[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 57389219
(3-hydroxyphenyl)-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 133464338
N-[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]cyclopropanesulfonamide
CID 154575895
[4-(4-hydroxyphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 8779377
N-[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]pyridine-3-carboxamide
CID 175651784
7-[7-(trifluoromethyl)quinolin-4-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 133412182
[4-(benzo[f]quinoline-5-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55785012
(3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 133335211

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone (CID 133400999) is (3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone is O=C(c1cccc(O)c1)N1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of (3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone?
The InChIKey is YPYANNDIGIHBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)15-4-5-17-18(13-15)25-7-6-19(17)26-8-10-27(11-9-26)20(29)14-2-1-3-16(28)12-14/h1-7,12-13,28H,8-11H2.
What are the key properties of (3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone?
(3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone has a molecular weight of 401.39 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl)-[4-[7-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 133400999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).