(E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol

C22H19F6N3O — CID 10310575

IUPAC(E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
SMILESC[C@@H](C/C=C/c1ccc(C(F)(F)F)cc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H19F6N3O/c1-14(3-2-4-15-5-6-16(9-19(15)24)22(26,27)28)21(32,11-31-13-29-12-30-31)18-8-7-17(23)10-20(18)25/h2,4-10,12-14,32H,3,11H2,1H3/b4-2+/t14-,21+/m0/s1
InChIKeyXLUBKDVXVPVIFP-MBGJOGJLSA-N
MW455.40 g/mol
LogP5.34
Rot. Bonds7

About (E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol

(E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol (PubChem CID 10310575) has the molecular formula C22H19F6N3O and a molecular weight of 455.40 g/mol. Its IUPAC name is (E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol.

Molecular Properties

Compound Name(E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
PubChem CID10310575
Molecular FormulaC22H19F6N3O
Molecular Weight455.40 g/mol
Exact Mass455.14
IUPAC Name(E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
SMILESC[C@@H](C/C=C/c1ccc(C(F)(F)F)cc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H19F6N3O/c1-14(3-2-4-15-5-6-16(9-19(15)24)22(26,27)28)21(32,11-31-13-29-12-30-31)18-8-7-17(23)10-20(18)25/h2,4-10,12-14,32H,3,11H2,1H3/b4-2+/t14-,21+/m0/s1
InChIKeyXLUBKDVXVPVIFP-MBGJOGJLSA-N
XLogP5.34
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
The IUPAC name of (E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol (CID 10310575) is (E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol.
What is the SMILES notation for (E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
The canonical SMILES for (E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol is C[C@@H](C/C=C/c1ccc(C(F)(F)F)cc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
The InChIKey is XLUBKDVXVPVIFP-MBGJOGJLSA-N. The full InChI is InChI=1S/C22H19F6N3O/c1-14(3-2-4-15-5-6-16(9-19(15)24)22(26,27)28)21(32,11-31-13-29-12-30-31)18-8-7-17(23)10-20(18)25/h2,4-10,12-14,32H,3,11H2,1H3/b4-2+/t14-,21+/m0/s1.
What are the key properties of (E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
(E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol has a molecular weight of 455.40 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol is sourced from PubChem (CID 10310575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).