(E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol

C24H20F6N6O2 — CID 21309250

IUPAC(E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol
SMILESO[C@@](Cn1cncn1)(c1ccc(F)cc1F)C(/C=C/c1ccc(OCC(F)(F)C(F)F)cc1)n1cncn1
InChIInChI=1S/C24H20F6N6O2/c25-17-4-7-19(20(26)9-17)23(37,10-35-14-31-12-33-35)21(36-15-32-13-34-36)8-3-16-1-5-18(6-2-16)38-11-24(29,30)22(27)28/h1-9,12-15,21-22,37H,10-11H2/b8-3+/t21?,23-/m0/s1
InChIKeyPGRGHQYANURWTI-NUSJYLRPSA-N
MW538.45 g/mol
LogP4.27
Rot. Bonds11

About (E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol

(E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol (PubChem CID 21309250) has the molecular formula C24H20F6N6O2 and a molecular weight of 538.45 g/mol. Its IUPAC name is (E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol.

Molecular Properties

Compound Name(E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol
PubChem CID21309250
Molecular FormulaC24H20F6N6O2
Molecular Weight538.45 g/mol
Exact Mass538.16
IUPAC Name(E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol
SMILESO[C@@](Cn1cncn1)(c1ccc(F)cc1F)C(/C=C/c1ccc(OCC(F)(F)C(F)F)cc1)n1cncn1
InChIInChI=1S/C24H20F6N6O2/c25-17-4-7-19(20(26)9-17)23(37,10-35-14-31-12-33-35)21(36-15-32-13-34-36)8-3-16-1-5-18(6-2-16)38-11-24(29,30)22(27)28/h1-9,12-15,21-22,37H,10-11H2/b8-3+/t21?,23-/m0/s1
InChIKeyPGRGHQYANURWTI-NUSJYLRPSA-N
XLogP4.27
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol?
The IUPAC name of (E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol (CID 21309250) is (E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol.
What is the SMILES notation for (E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol?
The canonical SMILES for (E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol is O[C@@](Cn1cncn1)(c1ccc(F)cc1F)C(/C=C/c1ccc(OCC(F)(F)C(F)F)cc1)n1cncn1.
What is the InChIKey of (E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol?
The InChIKey is PGRGHQYANURWTI-NUSJYLRPSA-N. The full InChI is InChI=1S/C24H20F6N6O2/c25-17-4-7-19(20(26)9-17)23(37,10-35-14-31-12-33-35)21(36-15-32-13-34-36)8-3-16-1-5-18(6-2-16)38-11-24(29,30)22(27)28/h1-9,12-15,21-22,37H,10-11H2/b8-3+/t21?,23-/m0/s1.
What are the key properties of (E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol?
(E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol has a molecular weight of 538.45 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-(2,4-difluorophenyl)-5-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-bis(1,2,4-triazol-1-yl)pent-4-en-2-ol is sourced from PubChem (CID 21309250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).