3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole

C33H29F11N8O3 — CID 142449969

IUPAC3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole
SMILESCC.CC(F)(F)Cn1nnc2ncc(-c3ccc(OC(F)(F)F)cc3)nc21.COCc1cc(OC(F)(F)F)ccc1-c1ccc2nnn(CC(F)(F)F)c2c1
InChIInChI=1S/C17H13F6N3O2.C14H10F5N5O.C2H6/c1-27-8-11-6-12(28-17(21,22)23)3-4-13(11)10-2-5-14-15(7-10)26(25-24-14)9-16(18,19)20;1-13(15,16)7-24-12-11(22-23-24)20-6-10(21-12)8-2-4-9(5-3-8)25-14(17,18)19;1-2/h2-7H,8-9H2,1H3;2-6H,7H2,1H3;1-2H3
InChIKeyXODPNTCPIZOGBK-UHFFFAOYSA-N
MW794.63 g/mol
LogP9.17
Rot. Bonds9

About 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole

3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole (PubChem CID 142449969) has the molecular formula C33H29F11N8O3 and a molecular weight of 794.63 g/mol. Its IUPAC name is 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole.

Molecular Properties

Compound Name3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole
PubChem CID142449969
Molecular FormulaC33H29F11N8O3
Molecular Weight794.63 g/mol
Exact Mass794.22
IUPAC Name3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole
SMILESCC.CC(F)(F)Cn1nnc2ncc(-c3ccc(OC(F)(F)F)cc3)nc21.COCc1cc(OC(F)(F)F)ccc1-c1ccc2nnn(CC(F)(F)F)c2c1
InChIInChI=1S/C17H13F6N3O2.C14H10F5N5O.C2H6/c1-27-8-11-6-12(28-17(21,22)23)3-4-13(11)10-2-5-14-15(7-10)26(25-24-14)9-16(18,19)20;1-13(15,16)7-24-12-11(22-23-24)20-6-10(21-12)8-2-4-9(5-3-8)25-14(17,18)19;1-2/h2-7H,8-9H2,1H3;2-6H,7H2,1H3;1-2H3
InChIKeyXODPNTCPIZOGBK-UHFFFAOYSA-N
XLogP9.17
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.63
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine-1-carbonitrile
CID 142362297
8-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555655
3-(1,1-difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;ethane;5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 142362592
3-[ethoxy(difluoro)methyl]-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 147934128
5-ethoxy-2-(methoxymethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole
CID 134126943
5-methyl-3-(2,2,2-trifluoroethyl)triazolo[4,5-b]pyridine
CID 171552204
5-(1H-indol-3-yl)-1-(2,2,2-trifluoroethyl)benzotriazole
CID 164614021
6-[6-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole;6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)benzotriazole
CID 142449950
2-(methoxymethyl)-N,N-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-amine
CID 134126957
2-(2,2-dimethylpropyl)-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 118455092
2-[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile
CID 133094062
5-(4,6-dimethoxypyrimidin-2-yl)-3-methyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 118511603

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole?
The IUPAC name of 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole (CID 142449969) is 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole.
What is the SMILES notation for 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole?
The canonical SMILES for 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole is CC.CC(F)(F)Cn1nnc2ncc(-c3ccc(OC(F)(F)F)cc3)nc21.COCc1cc(OC(F)(F)F)ccc1-c1ccc2nnn(CC(F)(F)F)c2c1.
What is the InChIKey of 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole?
The InChIKey is XODPNTCPIZOGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3O2.C14H10F5N5O.C2H6/c1-27-8-11-6-12(28-17(21,22)23)3-4-13(11)10-2-5-14-15(7-10)26(25-24-14)9-16(18,19)20;1-13(15,16)7-24-12-11(22-23-24)20-6-10(21-12)8-2-4-9(5-3-8)25-14(17,18)19;1-2/h2-7H,8-9H2,1H3;2-6H,7H2,1H3;1-2H3.
What are the key properties of 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole?
3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole has a molecular weight of 794.63 g/mol, XLogP of 9.17, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoropropyl)-5-[4-(trifluoromethoxy)phenyl]triazolo[4,5-b]pyrazine;ethane;6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-1-(2,2,2-trifluoroethyl)benzotriazole is sourced from PubChem (CID 142449969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).