2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol

C26H25F3N4O4 — CID 66604261

IUPAC2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
SMILESCOc1cc(-c2nnc3n2CCCC3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIInChI=1S/C26H25F3N4O4/c1-14-30-13-21(36-14)17-7-6-15(10-20(17)35-4)23-31-32-24-26(25(2,3)34,8-5-9-33(23)24)37-16-11-18(27)22(29)19(28)12-16/h6-7,10-13,34H,5,8-9H2,1-4H3
InChIKeyTYZSJCRDLQKNAA-UHFFFAOYSA-N
MW514.50 g/mol
LogP5.17
Rot. Bonds6

About 2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol

2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol (PubChem CID 66604261) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is 2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
PubChem CID66604261
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC Name2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
SMILESCOc1cc(-c2nnc3n2CCCC3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1
InChIInChI=1S/C26H25F3N4O4/c1-14-30-13-21(36-14)17-7-6-15(10-20(17)35-4)23-31-32-24-26(25(2,3)34,8-5-9-33(23)24)37-16-11-18(27)22(29)19(28)12-16/h6-7,10-13,34H,5,8-9H2,1-4H3
InChIKeyTYZSJCRDLQKNAA-UHFFFAOYSA-N
XLogP5.17
TPSA95.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
The IUPAC name of 2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol (CID 66604261) is 2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
The canonical SMILES for 2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol is COc1cc(-c2nnc3n2CCCC3(Oc2cc(F)c(F)c(F)c2)C(C)(C)O)ccc1-c1cnc(C)o1.
What is the InChIKey of 2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
The InChIKey is TYZSJCRDLQKNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-14-30-13-21(36-14)17-7-6-15(10-20(17)35-4)23-31-32-24-26(25(2,3)34,8-5-9-33(23)24)37-16-11-18(27)22(29)19(28)12-16/h6-7,10-13,34H,5,8-9H2,1-4H3.
What are the key properties of 2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol has a molecular weight of 514.50 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol is sourced from PubChem (CID 66604261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).