(2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol

C33H26F9N5O4 — CID 164563167

IUPAC(2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol
SMILESCO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(-c3cc(F)c(F)c(F)c3)ccc2C(F)(F)F)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)cn1
InChIInChI=1S/C33H26F9N5O4/c1-13(48)29-30(50-3)27(46-12-18(11-43-46)17-8-22(36)26(39)23(37)9-17)28(49)31(51-29)32-44-14(2)45-47(32)24-10-15(4-5-19(24)33(40,41)42)16-6-20(34)25(38)21(35)7-16/h4-13,27-31,48-49H,1-3H3/t13?,27?,28?,29?,30-,31-/m1/s1
InChIKeyXIUUGFFFCAAGDK-HFTAERSISA-N
MW727.58 g/mol
LogP6.40
Rot. Bonds7

About (2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol

(2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol (PubChem CID 164563167) has the molecular formula C33H26F9N5O4 and a molecular weight of 727.58 g/mol. Its IUPAC name is (2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol
PubChem CID164563167
Molecular FormulaC33H26F9N5O4
Molecular Weight727.58 g/mol
Exact Mass727.18
IUPAC Name(2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol
SMILESCO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(-c3cc(F)c(F)c(F)c3)ccc2C(F)(F)F)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)cn1
InChIInChI=1S/C33H26F9N5O4/c1-13(48)29-30(50-3)27(46-12-18(11-43-46)17-8-22(36)26(39)23(37)9-17)28(49)31(51-29)32-44-14(2)45-47(32)24-10-15(4-5-19(24)33(40,41)42)16-6-20(34)25(38)21(35)7-16/h4-13,27-31,48-49H,1-3H3/t13?,27?,28?,29?,30-,31-/m1/s1
InChIKeyXIUUGFFFCAAGDK-HFTAERSISA-N
XLogP6.40
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.58
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol?
The IUPAC name of (2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol (CID 164563167) is (2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol.
What is the SMILES notation for (2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol?
The canonical SMILES for (2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol is CO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(-c3cc(F)c(F)c(F)c3)ccc2C(F)(F)F)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)cn1.
What is the InChIKey of (2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol?
The InChIKey is XIUUGFFFCAAGDK-HFTAERSISA-N. The full InChI is InChI=1S/C33H26F9N5O4/c1-13(48)29-30(50-3)27(46-12-18(11-43-46)17-8-22(36)26(39)23(37)9-17)28(49)31(51-29)32-44-14(2)45-47(32)24-10-15(4-5-19(24)33(40,41)42)16-6-20(34)25(38)21(35)7-16/h4-13,27-31,48-49H,1-3H3/t13?,27?,28?,29?,30-,31-/m1/s1.
What are the key properties of (2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol?
(2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol has a molecular weight of 727.58 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-(1-hydroxyethyl)-5-methoxy-2-[5-methyl-2-[2-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-3-ol is sourced from PubChem (CID 164563167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).