methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate

C28H22F3N5O2 — CID 118407541

IUPACmethyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3cnc4c(-c5ccc(C#N)cc5)cccc4c3C(F)(F)F)CC2)nc1
InChIInChI=1S/C28H22F3N5O2/c1-38-27(37)20-9-10-24(33-16-20)36-13-11-35(12-14-36)23-17-34-26-21(19-7-5-18(15-32)6-8-19)3-2-4-22(26)25(23)28(29,30)31/h2-10,16-17H,11-14H2,1H3
InChIKeyJTYGAZYHQSPNQB-UHFFFAOYSA-N
MW517.51 g/mol
LogP5.30
Rot. Bonds4

About methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate

methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 118407541) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID118407541
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC Namemethyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3cnc4c(-c5ccc(C#N)cc5)cccc4c3C(F)(F)F)CC2)nc1
InChIInChI=1S/C28H22F3N5O2/c1-38-27(37)20-9-10-24(33-16-20)36-13-11-35(12-14-36)23-17-34-26-21(19-7-5-18(15-32)6-8-19)3-2-4-22(26)25(23)28(29,30)31/h2-10,16-17H,11-14H2,1H3
InChIKeyJTYGAZYHQSPNQB-UHFFFAOYSA-N
XLogP5.30
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 118407541) is methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2CCN(c3cnc4c(-c5ccc(C#N)cc5)cccc4c3C(F)(F)F)CC2)nc1.
What is the InChIKey of methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is JTYGAZYHQSPNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-38-27(37)20-9-10-24(33-16-20)36-13-11-35(12-14-36)23-17-34-26-21(19-7-5-18(15-32)6-8-19)3-2-4-22(26)25(23)28(29,30)31/h2-10,16-17H,11-14H2,1H3.
What are the key properties of methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118407541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).