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

C28H27F9N6O2 — CID 11650398

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-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(CC3CC3)n2)CC1CC
InChIInChI=1S/C28H27F9N6O2/c1-3-20-14-41(22-12-17(26(29,30)31)7-8-21(22)43(20)25(44)45-4-2)23(24-38-40-42(39-24)13-15-5-6-15)16-9-18(27(32,33)34)11-19(10-16)28(35,36)37/h7-12,15,20,23H,3-6,13-14H2,1-2H3
InChIKeyPWDAYCDRKSFLSQ-UHFFFAOYSA-N
MW650.55 g/mol
LogP7.49
Rot. Bonds7

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

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 11650398) has the molecular formula C28H27F9N6O2 and a molecular weight of 650.55 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID11650398
Molecular FormulaC28H27F9N6O2
Molecular Weight650.55 g/mol
Exact Mass650.21
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-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(CC3CC3)n2)CC1CC
InChIInChI=1S/C28H27F9N6O2/c1-3-20-14-41(22-12-17(26(29,30)31)7-8-21(22)43(20)25(44)45-4-2)23(24-38-40-42(39-24)13-15-5-6-15)16-9-18(27(32,33)34)11-19(10-16)28(35,36)37/h7-12,15,20,23H,3-6,13-14H2,1-2H3
InChIKeyPWDAYCDRKSFLSQ-UHFFFAOYSA-N
XLogP7.49
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.55
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 11650398) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-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(CC3CC3)n2)CC1CC.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is PWDAYCDRKSFLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F9N6O2/c1-3-20-14-41(22-12-17(26(29,30)31)7-8-21(22)43(20)25(44)45-4-2)23(24-38-40-42(39-24)13-15-5-6-15)16-9-18(27(32,33)34)11-19(10-16)28(35,36)37/h7-12,15,20,23H,3-6,13-14H2,1-2H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 650.55 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-(cyclopropylmethyl)tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 11650398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).