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

C28H23F4N3O2 — CID 67041996

IUPACmethyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H23F4N3O2/c1-37-27(36)20-6-11-23-24(16-20)33-25(19-4-9-22(29)10-5-19)26(34-23)35-14-12-18(13-15-35)17-2-7-21(8-3-17)28(30,31)32/h2-11,16,18H,12-15H2,1H3
InChIKeyKRMADBSPDVGHQV-UHFFFAOYSA-N
MW509.50 g/mol
LogP6.63
Rot. Bonds4

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

methyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate (PubChem CID 67041996) has the molecular formula C28H23F4N3O2 and a molecular weight of 509.50 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate
PubChem CID67041996
Molecular FormulaC28H23F4N3O2
Molecular Weight509.50 g/mol
Exact Mass509.17
IUPAC Namemethyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H23F4N3O2/c1-37-27(36)20-6-11-23-24(16-20)33-25(19-4-9-22(29)10-5-19)26(34-23)35-14-12-18(13-15-35)17-2-7-21(8-3-17)28(30,31)32/h2-11,16,18H,12-15H2,1H3
InChIKeyKRMADBSPDVGHQV-UHFFFAOYSA-N
XLogP6.63
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate (CID 67041996) is methyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate?
The InChIKey is KRMADBSPDVGHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O2/c1-37-27(36)20-6-11-23-24(16-20)33-25(19-4-9-22(29)10-5-19)26(34-23)35-14-12-18(13-15-35)17-2-7-21(8-3-17)28(30,31)32/h2-11,16,18H,12-15H2,1H3.
What are the key properties of methyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate?
methyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate has a molecular weight of 509.50 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate is sourced from PubChem (CID 67041996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).