[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C26H22F4N4O — CID 42750074

IUPAC[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCn1cccc1-c1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cc(F)ccc2n1
InChIInChI=1S/C26H22F4N4O/c1-32-9-3-6-24(32)23-16-21(20-15-18(27)7-8-22(20)31-23)25(35)34-12-10-33(11-13-34)19-5-2-4-17(14-19)26(28,29)30/h2-9,14-16H,10-13H2,1H3
InChIKeyBSYSNNDXTKBRTF-UHFFFAOYSA-N
MW482.48 g/mol
LogP5.36
Rot. Bonds3

About [6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 42750074) has the molecular formula C26H22F4N4O and a molecular weight of 482.48 g/mol. Its IUPAC name is [6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID42750074
Molecular FormulaC26H22F4N4O
Molecular Weight482.48 g/mol
Exact Mass482.17
IUPAC Name[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCn1cccc1-c1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cc(F)ccc2n1
InChIInChI=1S/C26H22F4N4O/c1-32-9-3-6-24(32)23-16-21(20-15-18(27)7-8-22(20)31-23)25(35)34-12-10-33(11-13-34)19-5-2-4-17(14-19)26(28,29)30/h2-9,14-16H,10-13H2,1H3
InChIKeyBSYSNNDXTKBRTF-UHFFFAOYSA-N
XLogP5.36
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-fluoro-2-phenylquinolin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3557816
(4-benzylpiperazin-1-yl)-[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]methanone
CID 42750082
[2-(2-fluorophenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4557350
[2-(4-methoxyphenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1011234
[2-(5-methylfuran-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222852
[6-methyl-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42749623
[2-(2,4-dimethoxyphenyl)-6-methylquinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42749997
[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3579029
[2-(3-ethoxyphenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4141764
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 17372471
6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrido[2,1-b]quinazolin-11-one
CID 5083148
6-fluoro-N-(2-fluorophenyl)-2-(1-methylpyrrol-2-yl)quinoline-4-carboxamide
CID 42750067

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 42750074) is [6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cn1cccc1-c1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cc(F)ccc2n1.
What is the InChIKey of [6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is BSYSNNDXTKBRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O/c1-32-9-3-6-24(32)23-16-21(20-15-18(27)7-8-22(20)31-23)25(35)34-12-10-33(11-13-34)19-5-2-4-17(14-19)26(28,29)30/h2-9,14-16H,10-13H2,1H3.
What are the key properties of [6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 482.48 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-2-(1-methylpyrrol-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42750074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).