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

C27H23ClFN3O2 — CID 67041982

IUPACmethyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCC(c4cccc(Cl)c4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C27H23ClFN3O2/c1-34-27(33)20-7-10-23-24(16-20)30-25(18-5-8-22(29)9-6-18)26(31-23)32-13-11-17(12-14-32)19-3-2-4-21(28)15-19/h2-10,15-17H,11-14H2,1H3
InChIKeyXTLMROUWUFVRNN-UHFFFAOYSA-N
MW475.95 g/mol
LogP6.26
Rot. Bonds4

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

methyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate (PubChem CID 67041982) has the molecular formula C27H23ClFN3O2 and a molecular weight of 475.95 g/mol. Its IUPAC name is methyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate
PubChem CID67041982
Molecular FormulaC27H23ClFN3O2
Molecular Weight475.95 g/mol
Exact Mass475.15
IUPAC Namemethyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCC(c4cccc(Cl)c4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C27H23ClFN3O2/c1-34-27(33)20-7-10-23-24(16-20)30-25(18-5-8-22(29)9-6-18)26(31-23)32-13-11-17(12-14-32)19-3-2-4-21(28)15-19/h2-10,15-17H,11-14H2,1H3
InChIKeyXTLMROUWUFVRNN-UHFFFAOYSA-N
XLogP6.26
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.95
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate (CID 67041982) is methyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(N3CCC(c4cccc(Cl)c4)CC3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of methyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
The InChIKey is XTLMROUWUFVRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O2/c1-34-27(33)20-7-10-23-24(16-20)30-25(18-5-8-22(29)9-6-18)26(31-23)32-13-11-17(12-14-32)19-3-2-4-21(28)15-19/h2-10,15-17H,11-14H2,1H3.
What are the key properties of methyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
methyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate has a molecular weight of 475.95 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-chlorophenyl)piperidin-1-yl]-3-(4-fluorophenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 67041982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).