ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate

C25H23F9N6O2 — CID 11548962

IUPACethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1CC
InChIInChI=1S/C25H23F9N6O2/c1-4-17-12-39(19-11-14(23(26,27)28)6-7-18(19)40(17)22(41)42-5-2)20(21-35-37-38(3)36-21)13-8-15(24(29,30)31)10-16(9-13)25(32,33)34/h6-11,17,20H,4-5,12H2,1-3H3/t17-,20?/m1/s1
InChIKeyLCHQXHIDQDEBPD-DIAVIDTQSA-N
MW610.48 g/mol
LogP6.62
Rot. Bonds5

About ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate

ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 11548962) has the molecular formula C25H23F9N6O2 and a molecular weight of 610.48 g/mol. Its IUPAC name is ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID11548962
Molecular FormulaC25H23F9N6O2
Molecular Weight610.48 g/mol
Exact Mass610.17
IUPAC Nameethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1CC
InChIInChI=1S/C25H23F9N6O2/c1-4-17-12-39(19-11-14(23(26,27)28)6-7-18(19)40(17)22(41)42-5-2)20(21-35-37-38(3)36-21)13-8-15(24(29,30)31)10-16(9-13)25(32,33)34/h6-11,17,20H,4-5,12H2,1-3H3/t17-,20?/m1/s1
InChIKeyLCHQXHIDQDEBPD-DIAVIDTQSA-N
XLogP6.62
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.48
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 11548962) is ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C[C@H]1CC.
What is the InChIKey of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is LCHQXHIDQDEBPD-DIAVIDTQSA-N. The full InChI is InChI=1S/C25H23F9N6O2/c1-4-17-12-39(19-11-14(23(26,27)28)6-7-18(19)40(17)22(41)42-5-2)20(21-35-37-38(3)36-21)13-8-15(24(29,30)31)10-16(9-13)25(32,33)34/h6-11,17,20H,4-5,12H2,1-3H3/t17-,20?/m1/s1.
What are the key properties of ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?
ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 610.48 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 11548962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).