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

C28H29F9N6 — CID 11606952

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline
SMILESCCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1CC1CCCC1
InChIInChI=1S/C28H29F9N6/c1-3-21-15-43(23-13-18(26(29,30)31)8-9-22(23)42(21)14-16-6-4-5-7-16)24(25-38-40-41(2)39-25)17-10-19(27(32,33)34)12-20(11-17)28(35,36)37/h8-13,16,21,24H,3-7,14-15H2,1-2H3
InChIKeyCKHXPDSXBYUAIQ-UHFFFAOYSA-N
MW620.56 g/mol
LogP7.65
Rot. Bonds6

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

4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline (PubChem CID 11606952) has the molecular formula C28H29F9N6 and a molecular weight of 620.56 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline
PubChem CID11606952
Molecular FormulaC28H29F9N6
Molecular Weight620.56 g/mol
Exact Mass620.23
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline
SMILESCCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1CC1CCCC1
InChIInChI=1S/C28H29F9N6/c1-3-21-15-43(23-13-18(26(29,30)31)8-9-22(23)42(21)14-16-6-4-5-7-16)24(25-38-40-41(2)39-25)17-10-19(27(32,33)34)12-20(11-17)28(35,36)37/h8-13,16,21,24H,3-7,14-15H2,1-2H3
InChIKeyCKHXPDSXBYUAIQ-UHFFFAOYSA-N
XLogP7.65
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-ethyl 4-((3,5-bis(trifluoromethyl)phenyl)(2-methyl-2H-tetrazol-5-yl)methyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoxaline-1(2H)-carboxylate
CID 11548962
isobutyl 4-((3,5-bis(trifluoromethyl)phenyl)(2-methyl-2H-tetrazol-5-yl)methyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoxaline-1(2H)-carboxylate
CID 11707240
ethyl 4-((3,5-bis(trifluoromethyl)phenyl)(2-methyl-2H-tetrazol-5-yl)methyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoxaline-1(2H)-carboxylate
CID 44439081
ethyl 4-((3,5-bis(trifluoromethyl)phenyl)(2-(2-(dimethylamino)ethyl)-2H-tetrazol-5-yl)methyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoxaline-1(2H)-carboxylate
CID 11534811
butyl 4-((3,5-bis(trifluoromethyl)phenyl)(2-methyl-2H-tetrazol-5-yl)methyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoxaline-1(2H)-carboxylate
CID 11621555
ethyl 4-((3,5-bis(trifluoromethyl)phenyl)(2-(cyclopropylmethyl)-2H-tetrazol-5-yl)methyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoxaline-1(2H)-carboxylate
CID 11650398
ethyl 4-((3,5-bis(trifluoromethyl)phenyl)(2-(3-methoxy-3-oxopropyl)-2H-tetrazol-5-yl)methyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoxaline-1(2H)-carboxylate
CID 11650505
ethyl 4-((3,5-bis(trifluoromethyl)phenyl)(2-(2-amino-2-oxoethyl)-2H-tetrazol-5-yl)methyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoxaline-1(2H)-carboxylate
CID 11671901
4-((3,5-bis(trifluoromethyl)phenyl)(2-methyl-2H-tetrazol-5-yl)methyl)-1-(cyclohexylmethyl)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 11693067
ethyl 4-((3,5-bis(trifluoromethyl)phenyl)(2-(2-cyanoethyl)-2H-tetrazol-5-yl)methyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoxaline-1(2H)-carboxylate
CID 11707285
Ethyl-4-((3,5-bis(trifluoromethyl)phenyl)(2-(2-hydroxyethyl)-2H-tetrazol-5-yl)methyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoxaline-1(2H)-carboxylate
CID 44439138
(2S)-ethyl 4-((3,5-bis(trifluoromethyl)phenyl)(2-methyl-2H-tetrazol-5-yl)methyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoxaline-1(2H)-carboxylate
CID 44439184

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline (CID 11606952) is 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline is CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1CC1CCCC1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The InChIKey is CKHXPDSXBYUAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F9N6/c1-3-21-15-43(23-13-18(26(29,30)31)8-9-22(23)42(21)14-16-6-4-5-7-16)24(25-38-40-41(2)39-25)17-10-19(27(32,33)34)12-20(11-17)28(35,36)37/h8-13,16,21,24H,3-7,14-15H2,1-2H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline has a molecular weight of 620.56 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline is sourced from PubChem (CID 11606952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).