[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate

C28H22ClF4N3O2 — CID 123865288

IUPAC[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)ccc1C1CCNCC1)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H22ClF4N3O2/c29-26-25(17-1-5-21(30)6-2-17)35-24-14-18(3-8-23(24)36-26)27(37)38-15-19-13-20(28(31,32)33)4-7-22(19)16-9-11-34-12-10-16/h1-8,13-14,16,34H,9-12,15H2
InChIKeyNRZGPRVAHDOLCI-UHFFFAOYSA-N
MW543.95 g/mol
LogP6.93
Rot. Bonds5

About [2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate

[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate (PubChem CID 123865288) has the molecular formula C28H22ClF4N3O2 and a molecular weight of 543.95 g/mol. Its IUPAC name is [2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
PubChem CID123865288
Molecular FormulaC28H22ClF4N3O2
Molecular Weight543.95 g/mol
Exact Mass543.13
IUPAC Name[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)ccc1C1CCNCC1)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H22ClF4N3O2/c29-26-25(17-1-5-21(30)6-2-17)35-24-14-18(3-8-23(24)36-26)27(37)38-15-19-13-20(28(31,32)33)4-7-22(19)16-9-11-34-12-10-16/h1-8,13-14,16,34H,9-12,15H2
InChIKeyNRZGPRVAHDOLCI-UHFFFAOYSA-N
XLogP6.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.95
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-chloro-2-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate
CID 58574987
Methyl 3-chloro-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-7-methylquinoxaline-6-carboxylate
CID 58575015
Methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 77231184
Methyl 2-phenyl-3-(4-(trifluoromethyl)phenyl)quinoxaline-6-carboxylate
CID 86718102
Methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 87246379
Methyl 3-chloro-2-[4-(trifluoromethyl)phenyl]quinoxaline-6-carboxylate
CID 88540808
Methyl 3-chloro-2-(3-fluorophenyl)quinoxaline-6-carboxylate
CID 88542364
Ethyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 118453892
Ethyl 3-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 118453931
Butyl 3-cyclohexyl-2-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 122470959
methyl 2-(5-fluoro-1H-inden-2-yl)-3-(6-fluoro-1,2,3,4-tetrahydroquinolin-2-yl)quinoxaline-6-carboxylate
CID 123807772
Methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate;4-[4-(trifluoromethyl)phenyl]piperidine
CID 144148977

Frequently Asked Questions

What is the IUPAC name of [2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
The IUPAC name of [2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate (CID 123865288) is [2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for [2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
The canonical SMILES for [2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate is O=C(OCc1cc(C(F)(F)F)ccc1C1CCNCC1)c1ccc2nc(Cl)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of [2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
The InChIKey is NRZGPRVAHDOLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF4N3O2/c29-26-25(17-1-5-21(30)6-2-17)35-24-14-18(3-8-23(24)36-26)27(37)38-15-19-13-20(28(31,32)33)4-7-22(19)16-9-11-34-12-10-16/h1-8,13-14,16,34H,9-12,15H2.
What are the key properties of [2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate?
[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate has a molecular weight of 543.95 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-piperidin-4-yl-5-(trifluoromethyl)phenyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 123865288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).