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

C29H31F9N6 — CID 11693067

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclohexylmethyl)-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)ccc2N1CC1CCCCC1
InChIInChI=1S/C29H31F9N6/c1-3-22-16-44(24-14-19(27(30,31)32)9-10-23(24)43(22)15-17-7-5-4-6-8-17)25(26-39-41-42(2)40-26)18-11-20(28(33,34)35)13-21(12-18)29(36,37)38/h9-14,17,22,25H,3-8,15-16H2,1-2H3
InChIKeyMMYOJHXNQRERLH-UHFFFAOYSA-N
MW634.59 g/mol
LogP8.04
Rot. Bonds6

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

4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclohexylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline (PubChem CID 11693067) has the molecular formula C29H31F9N6 and a molecular weight of 634.59 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclohexylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclohexylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline
PubChem CID11693067
Molecular FormulaC29H31F9N6
Molecular Weight634.59 g/mol
Exact Mass634.25
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclohexylmethyl)-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)ccc2N1CC1CCCCC1
InChIInChI=1S/C29H31F9N6/c1-3-22-16-44(24-14-19(27(30,31)32)9-10-23(24)43(22)15-17-7-5-4-6-8-17)25(26-39-41-42(2)40-26)18-11-20(28(33,34)35)13-21(12-18)29(36,37)38/h9-14,17,22,25H,3-8,15-16H2,1-2H3
InChIKeyMMYOJHXNQRERLH-UHFFFAOYSA-N
XLogP8.04
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 58.04
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
4-((3,5-bis(trifluoromethyl)phenyl)(2-methyl-2H-tetrazol-5-yl)methyl)-1-(cyclopentylmethyl)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 11606952
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
2-((1r,4r)-4-((4-((3,5-bis(trifluoromethyl)phenyl)(2-methyl-2H-tetrazol-5-yl)methyl)-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl)methyl)cyclohexyl)acetic acid
CID 11657764
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclohexylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclohexylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline (CID 11693067) is 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclohexylmethyl)-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-(cyclohexylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclohexylmethyl)-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)ccc2N1CC1CCCCC1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclohexylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
The InChIKey is MMYOJHXNQRERLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F9N6/c1-3-22-16-44(24-14-19(27(30,31)32)9-10-23(24)43(22)15-17-7-5-4-6-8-17)25(26-39-41-42(2)40-26)18-11-20(28(33,34)35)13-21(12-18)29(36,37)38/h9-14,17,22,25H,3-8,15-16H2,1-2H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclohexylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline?
4-[[3,5-bis(trifluoromethyl)phenyl]-(2-methyltetrazol-5-yl)methyl]-1-(cyclohexylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline has a molecular weight of 634.59 g/mol, XLogP of 8.04, 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-(cyclohexylmethyl)-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoxaline is sourced from PubChem (CID 11693067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).