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

C28H22F3N5O2 — CID 140791901

IUPACmethyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cccc3c(C(F)(F)F)c(N4CCN(c5ccc(C(=O)OC)cn5)CC4)cnc23)cc1
InChIInChI=1S/C28H22F3N5O2/c1-32-20-9-6-18(7-10-20)21-4-3-5-22-25(28(29,30)31)23(17-34-26(21)22)35-12-14-36(15-13-35)24-11-8-19(16-33-24)27(37)38-2/h3-11,16-17H,12-15H2,2H3
InChIKeyURLOCUDDHRZTLI-UHFFFAOYSA-N
MW517.51 g/mol
LogP5.98
Rot. Bonds4

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

methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 140791901) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID140791901
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC Namemethyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILES[C-]#[N+]c1ccc(-c2cccc3c(C(F)(F)F)c(N4CCN(c5ccc(C(=O)OC)cn5)CC4)cnc23)cc1
InChIInChI=1S/C28H22F3N5O2/c1-32-20-9-6-18(7-10-20)21-4-3-5-22-25(28(29,30)31)23(17-34-26(21)22)35-12-14-36(15-13-35)24-11-8-19(16-33-24)27(37)38-2/h3-11,16-17H,12-15H2,2H3
InChIKeyURLOCUDDHRZTLI-UHFFFAOYSA-N
XLogP5.98
TPSA62.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

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Related Compounds

FG 5893
CID 127728
Methyl 3-(3-(1-(quinolin-2-yl)azetidin-3-yl)pyrazin-2-yl)benzoate
CID 58547203
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-8-fluoroquinoline-3-carboxylate
CID 134146336
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
CID 134154720
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 134157892
6-[(R)-4-(4-Benzyl-phthalazin-1-yl)-2-methyl-piperazin-1-yl]-nicotinic acid ethyl ester
CID 59240661
Butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59191507
Ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate
CID 59191638
Ethyl 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]isoquinoline-4-carboxylate
CID 16030626
Ethyl 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]isoquinoline-4-carboxylate
CID 16030628
Methyl 1-[4-(2-fluorophenyl)piperazin-1-yl]isoquinoline-4-carboxylate
CID 16030810
Ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
CID 134133221

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 140791901) is methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate is [C-]#[N+]c1ccc(-c2cccc3c(C(F)(F)F)c(N4CCN(c5ccc(C(=O)OC)cn5)CC4)cnc23)cc1.
What is the InChIKey of methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is URLOCUDDHRZTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-32-20-9-6-18(7-10-20)21-4-3-5-22-25(28(29,30)31)23(17-34-26(21)22)35-12-14-36(15-13-35)24-11-8-19(16-33-24)27(37)38-2/h3-11,16-17H,12-15H2,2H3.
What are the key properties of methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?
methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 140791901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).