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

C27H21F4N3O2 — CID 50992300

IUPAC3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C27H21F4N3O2/c28-21-8-3-18(4-9-21)24-25(33-22-10-5-19(26(35)36)15-23(22)32-24)34-13-11-17(12-14-34)16-1-6-20(7-2-16)27(29,30)31/h1-10,15,17H,11-14H2,(H,35,36)
InChIKeyXNQAOBKHXBGGHD-UHFFFAOYSA-N
MW495.48 g/mol
LogP6.54
Rot. Bonds4

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

3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 50992300) has the molecular formula C27H21F4N3O2 and a molecular weight of 495.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID50992300
Molecular FormulaC27H21F4N3O2
Molecular Weight495.48 g/mol
Exact Mass495.16
IUPAC Name3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C27H21F4N3O2/c28-21-8-3-18(4-9-21)24-25(33-22-10-5-19(26(35)36)15-23(22)32-24)34-13-11-17(12-14-34)16-1-6-20(7-2-16)27(29,30)31/h1-10,15,17H,11-14H2,(H,35,36)
InChIKeyXNQAOBKHXBGGHD-UHFFFAOYSA-N
XLogP6.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.48
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid (CID 50992300) is 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is XNQAOBKHXBGGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N3O2/c28-21-8-3-18(4-9-21)24-25(33-22-10-5-19(26(35)36)15-23(22)32-24)34-13-11-17(12-14-34)16-1-6-20(7-2-16)27(29,30)31/h1-10,15,17H,11-14H2,(H,35,36).
What are the key properties of 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid?
3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 495.48 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50992300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).