methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate

C27H23F3N4O2 — CID 67041940

IUPACmethyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIInChI=1S/C27H23F3N4O2/c1-36-26(35)19-9-10-21-22(16-19)33-25(24(32-21)17-6-3-2-4-7-17)34-14-11-18(12-15-34)23-20(27(28,29)30)8-5-13-31-23/h2-10,13,16,18H,11-12,14-15H2,1H3
InChIKeyISXVTCWEKLZGOO-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.88
Rot. Bonds4

About methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate

methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate (PubChem CID 67041940) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate
PubChem CID67041940
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Namemethyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIInChI=1S/C27H23F3N4O2/c1-36-26(35)19-9-10-21-22(16-19)33-25(24(32-21)17-6-3-2-4-7-17)34-14-11-18(12-15-34)23-20(27(28,29)30)8-5-13-31-23/h2-10,13,16,18H,11-12,14-15H2,1H3
InChIKeyISXVTCWEKLZGOO-UHFFFAOYSA-N
XLogP5.88
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate (CID 67041940) is methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1.
What is the InChIKey of methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate?
The InChIKey is ISXVTCWEKLZGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-36-26(35)19-9-10-21-22(16-19)33-25(24(32-21)17-6-3-2-4-7-17)34-14-11-18(12-15-34)23-20(27(28,29)30)8-5-13-31-23/h2-10,13,16,18H,11-12,14-15H2,1H3.
What are the key properties of methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate?
methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate has a molecular weight of 492.50 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate is sourced from PubChem (CID 67041940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).