methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate

C24H20F7N3O3 — CID 23728847

About methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate

methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate (PubChem CID 23728847) has the molecular formula C24H20F7N3O3 and a molecular weight of 531.43 g/mol. Its IUPAC name is methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
• PubChem CID: 23728847
• Molecular Formula: C24H20F7N3O3
• Molecular Weight: 531.43 g/mol
• Exact Mass: 531.14
• IUPAC Name: methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
• SMILES: COC(=O)c1nnc2n1C[C@H](c1ccc(F)cc1)[C@@H](O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
• InChI: InChI=1S/C24H20F7N3O3/c1-12(14-7-15(23(26,27)28)9-16(8-14)24(29,30)31)37-19-10-20-32-33-21(22(35)36-2)34(20)11-18(19)13-3-5-17(25)6-4-13/h3-9,12,18-19H,10-11H2,1-2H3/t12-,18-,19+/m1/s1
• InChIKey: UBSYSMOHTFJVMT-DPMMWBKBSA-N
• XLogP: 5.73
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate?

The IUPAC name of methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate (CID 23728847) is methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate.

What is the SMILES notation for methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate?

The canonical SMILES for methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate is COC(=O)c1nnc2n1C[C@H](c1ccc(F)cc1)[C@@H](O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.

What is the InChIKey of methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate?

The InChIKey is UBSYSMOHTFJVMT-DPMMWBKBSA-N. The full InChI is InChI=1S/C24H20F7N3O3/c1-12(14-7-15(23(26,27)28)9-16(8-14)24(29,30)31)37-19-10-20-32-33-21(22(35)36-2)34(20)11-18(19)13-3-5-17(25)6-4-13/h3-9,12,18-19H,10-11H2,1-2H3/t12-,18-,19+/m1/s1.

What are the key properties of methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate?

methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate has a molecular weight of 531.43 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S,7S)-7-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-6-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 23728847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).