4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine

C46H50F6N8O2 — CID 158123538

IUPAC4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine
SMILESCC1(c2ccccc2)CN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CCO1.CC1(c2ccccc2)CN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CCO1
InChIInChI=1S/2C23H25F3N4O/c2*1-22(18-5-3-2-4-6-18)15-29(11-12-31-22)14-17-9-10-30-19(13-16-7-8-16)27-28-21(30)20(17)23(24,25)26/h2*2-6,9-10,16H,7-8,11-15H2,1H3
InChIKeyFRWQLNSLGKGQHK-UHFFFAOYSA-N
MW860.95 g/mol
LogP8.90
Rot. Bonds10

About 4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine

4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine (PubChem CID 158123538) has the molecular formula C46H50F6N8O2 and a molecular weight of 860.95 g/mol. Its IUPAC name is 4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine.

Molecular Properties

Compound Name4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine
PubChem CID158123538
Molecular FormulaC46H50F6N8O2
Molecular Weight860.95 g/mol
Exact Mass860.40
IUPAC Name4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine
SMILESCC1(c2ccccc2)CN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CCO1.CC1(c2ccccc2)CN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CCO1
InChIInChI=1S/2C23H25F3N4O/c2*1-22(18-5-3-2-4-6-18)15-29(11-12-31-22)14-17-9-10-30-19(13-16-7-8-16)27-28-21(30)20(17)23(24,25)26/h2*2-6,9-10,16H,7-8,11-15H2,1H3
InChIKeyFRWQLNSLGKGQHK-UHFFFAOYSA-N
XLogP8.90
TPSA85.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.95
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine
CID 69093611
(2R)-4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-(2,4-difluorophenyl)-2-methylmorpholine
CID 158178218
3-(cyclopropylmethyl)-7-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 156817922
3-(cyclopropylmethyl)-7-[[4-(4-(18F)fluoro-2-fluorophenyl)piperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 159726470
(4S)-N-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-3,4-dihydro-2H-chromen-4-amine
CID 123917147
8-chloro-3-(cyclopropylmethyl)-7-[4-phenyl-4-(trifluoromethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 57459504
3-butyl-7-[(4-phenylpiperidin-1-yl)methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459579
2-[(2R)-2-methyl-2-phenylmorpholin-4-yl]acetic acid
CID 124692791
7-(4-cyclohexa-1,5-dien-1-ylpiperidin-1-yl)-3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 139305612
3-(cyclopropylmethyl)-7-(4-pyridin-3-ylpiperidin-1-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 57459542
2-methyl-2-phenyl-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine
CID 133420103
4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]oxy]cyclohexan-1-ol
CID 144811070

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine?
The IUPAC name of 4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine (CID 158123538) is 4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine.
What is the SMILES notation for 4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine?
The canonical SMILES for 4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine is CC1(c2ccccc2)CN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CCO1.CC1(c2ccccc2)CN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CCO1.
What is the InChIKey of 4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine?
The InChIKey is FRWQLNSLGKGQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25F3N4O/c2*1-22(18-5-3-2-4-6-18)15-29(11-12-31-22)14-17-9-10-30-19(13-16-7-8-16)27-28-21(30)20(17)23(24,25)26/h2*2-6,9-10,16H,7-8,11-15H2,1H3.
What are the key properties of 4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine?
4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine has a molecular weight of 860.95 g/mol, XLogP of 8.90, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methyl-2-phenylmorpholine is sourced from PubChem (CID 158123538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).