2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol

C28H27F6N5O3 — CID 87070407

IUPAC2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
SMILESCOc1cc(-c2nnc3n2CCCC3(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H27F6N5O3/c1-16-14-38(15-35-16)21-7-6-17(10-22(21)41-4)23-36-37-24-26(25(2,3)40,8-5-9-39(23)24)42-20-12-18(27(29,30)31)11-19(13-20)28(32,33)34/h6-7,10-15,40H,5,8-9H2,1-4H3
InChIKeyZKYULEWOGHEKDS-UHFFFAOYSA-N
MW595.54 g/mol
LogP6.32
Rot. Bonds6

About 2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol

2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol (PubChem CID 87070407) has the molecular formula C28H27F6N5O3 and a molecular weight of 595.54 g/mol. Its IUPAC name is 2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
PubChem CID87070407
Molecular FormulaC28H27F6N5O3
Molecular Weight595.54 g/mol
Exact Mass595.20
IUPAC Name2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
SMILESCOc1cc(-c2nnc3n2CCCC3(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)O)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H27F6N5O3/c1-16-14-38(15-35-16)21-7-6-17(10-22(21)41-4)23-36-37-24-26(25(2,3)40,8-5-9-39(23)24)42-20-12-18(27(29,30)31)11-19(13-20)28(32,33)34/h6-7,10-15,40H,5,8-9H2,1-4H3
InChIKeyZKYULEWOGHEKDS-UHFFFAOYSA-N
XLogP6.32
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.54
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol with MolForge

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Related Compounds

2-[(8R)-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 56837196
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
2-[3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-8-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
CID 66604148
2-[8-[4-(difluoromethyl)phenoxy]-3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
CID 123929525
2-[3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-yl dihydrogen phosphate
CID 77152576
8-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
CID 42633863
(8R)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-(3,4,5-trifluorophenoxy)-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 66608915
ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 66608063
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 66857694
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 153216978
2-[3,5-bis(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]acetamide
CID 72543944
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine
CID 24852452

Frequently Asked Questions

What is the IUPAC name of 2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
The IUPAC name of 2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol (CID 87070407) is 2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol.
What is the SMILES notation for 2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
The canonical SMILES for 2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol is COc1cc(-c2nnc3n2CCCC3(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)(C)O)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
The InChIKey is ZKYULEWOGHEKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N5O3/c1-16-14-38(15-35-16)21-7-6-17(10-22(21)41-4)23-36-37-24-26(25(2,3)40,8-5-9-39(23)24)42-20-12-18(27(29,30)31)11-19(13-20)28(32,33)34/h6-7,10-15,40H,5,8-9H2,1-4H3.
What are the key properties of 2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol?
2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol has a molecular weight of 595.54 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol is sourced from PubChem (CID 87070407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).