(E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol

C25H29F2N3O — CID 10216574

IUPAC(E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
SMILESC[C@@H](C/C=C/c1ccc(C(C)(C)C)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H29F2N3O/c1-18(6-5-7-19-8-10-20(11-9-19)24(2,3)4)25(31,15-30-17-28-16-29-30)22-13-12-21(26)14-23(22)27/h5,7-14,16-18,31H,6,15H2,1-4H3/b7-5+/t18-,25+/m0/s1
InChIKeySOYRPNAMABEDGZ-VJJZONIDSA-N
MW425.52 g/mol
LogP5.48
Rot. Bonds7

About (E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol

(E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol (PubChem CID 10216574) has the molecular formula C25H29F2N3O and a molecular weight of 425.52 g/mol. Its IUPAC name is (E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol.

Molecular Properties

Compound Name(E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
PubChem CID10216574
Molecular FormulaC25H29F2N3O
Molecular Weight425.52 g/mol
Exact Mass425.23
IUPAC Name(E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
SMILESC[C@@H](C/C=C/c1ccc(C(C)(C)C)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H29F2N3O/c1-18(6-5-7-19-8-10-20(11-9-19)24(2,3)4)25(31,15-30-17-28-16-29-30)22-13-12-21(26)14-23(22)27/h5,7-14,16-18,31H,6,15H2,1-4H3/b7-5+/t18-,25+/m0/s1
InChIKeySOYRPNAMABEDGZ-VJJZONIDSA-N
XLogP5.48
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
The IUPAC name of (E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol (CID 10216574) is (E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol.
What is the SMILES notation for (E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
The canonical SMILES for (E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol is C[C@@H](C/C=C/c1ccc(C(C)(C)C)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
The InChIKey is SOYRPNAMABEDGZ-VJJZONIDSA-N. The full InChI is InChI=1S/C25H29F2N3O/c1-18(6-5-7-19-8-10-20(11-9-19)24(2,3)4)25(31,15-30-17-28-16-29-30)22-13-12-21(26)14-23(22)27/h5,7-14,16-18,31H,6,15H2,1-4H3/b7-5+/t18-,25+/m0/s1.
What are the key properties of (E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
(E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol has a molecular weight of 425.52 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-6-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol is sourced from PubChem (CID 10216574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).