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

C28H30F9N7O2 — CID 11534811

IUPACethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-[2-(dimethylamino)ethyl]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(CCN(C)C)n2)CC1CC
InChIInChI=1S/C28H30F9N7O2/c1-5-20-15-42(22-14-17(26(29,30)31)7-8-21(22)44(20)25(45)46-6-2)23(24-38-40-43(39-24)10-9-41(3)4)16-11-18(27(32,33)34)13-19(12-16)28(35,36)37/h7-8,11-14,20,23H,5-6,9-10,15H2,1-4H3
InChIKeyJUBHXYXBCRSDRN-UHFFFAOYSA-N
MW667.58 g/mol
LogP6.64
Rot. Bonds8

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

ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 11534811) has the molecular formula C28H30F9N7O2 and a molecular weight of 667.58 g/mol. Its IUPAC name is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID11534811
Molecular FormulaC28H30F9N7O2
Molecular Weight667.58 g/mol
Exact Mass667.23
IUPAC Nameethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-[2-(dimethylamino)ethyl]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(CCN(C)C)n2)CC1CC
InChIInChI=1S/C28H30F9N7O2/c1-5-20-15-42(22-14-17(26(29,30)31)7-8-21(22)44(20)25(45)46-6-2)23(24-38-40-43(39-24)10-9-41(3)4)16-11-18(27(32,33)34)13-19(12-16)28(35,36)37/h7-8,11-14,20,23H,5-6,9-10,15H2,1-4H3
InChIKeyJUBHXYXBCRSDRN-UHFFFAOYSA-N
XLogP6.64
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.58
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 11534811) is ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]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(CCN(C)C)n2)CC1CC.
What is the InChIKey of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is JUBHXYXBCRSDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F9N7O2/c1-5-20-15-42(22-14-17(26(29,30)31)7-8-21(22)44(20)25(45)46-6-2)23(24-38-40-43(39-24)10-9-41(3)4)16-11-18(27(32,33)34)13-19(12-16)28(35,36)37/h7-8,11-14,20,23H,5-6,9-10,15H2,1-4H3.
What are the key properties of ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate?
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 667.58 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]methyl]-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 11534811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).