2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid

C31H33F9N6O2 — CID 11657764

IUPAC2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid
SMILESCCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1CC1CCC(CC(=O)O)CC1
InChIInChI=1S/C31H33F9N6O2/c1-3-23-16-46(27(28-41-43-44(2)42-28)19-11-21(30(35,36)37)13-22(12-19)31(38,39)40)25-14-20(29(32,33)34)8-9-24(25)45(23)15-18-6-4-17(5-7-18)10-26(47)48/h8-9,11-14,17-18,23,27H,3-7,10,15-16H2,1-2H3,(H,47,48)
InChIKeyOWCUFLRGUYIKGP-UHFFFAOYSA-N
MW692.63 g/mol
LogP7.74
Rot. Bonds8

About 2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid

2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid (PubChem CID 11657764) has the molecular formula C31H33F9N6O2 and a molecular weight of 692.63 g/mol. Its IUPAC name is 2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid
PubChem CID11657764
Molecular FormulaC31H33F9N6O2
Molecular Weight692.63 g/mol
Exact Mass692.25
IUPAC Name2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid
SMILESCCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1CC1CCC(CC(=O)O)CC1
InChIInChI=1S/C31H33F9N6O2/c1-3-23-16-46(27(28-41-43-44(2)42-28)19-11-21(30(35,36)37)13-22(12-19)31(38,39)40)25-14-20(29(32,33)34)8-9-24(25)45(23)15-18-6-4-17(5-7-18)10-26(47)48/h8-9,11-14,17-18,23,27H,3-7,10,15-16H2,1-2H3,(H,47,48)
InChIKeyOWCUFLRGUYIKGP-UHFFFAOYSA-N
XLogP7.74
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.63
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid (CID 11657764) is 2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid is CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1CC1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid?
The InChIKey is OWCUFLRGUYIKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F9N6O2/c1-3-23-16-46(27(28-41-43-44(2)42-28)19-11-21(30(35,36)37)13-22(12-19)31(38,39)40)25-14-20(29(32,33)34)8-9-24(25)45(23)15-18-6-4-17(5-7-18)10-26(47)48/h8-9,11-14,17-18,23,27H,3-7,10,15-16H2,1-2H3,(H,47,48).
What are the key properties of 2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid?
2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid has a molecular weight of 692.63 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxalin-1-yl]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 11657764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).