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

C22H21F4N3O — CID 10223807

IUPAC(E,2R,3S)-6-[4-(difluoromethyl)phenyl]-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(F)F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F4N3O/c1-15(3-2-4-16-5-7-17(8-6-16)21(25)26)22(30,12-29-14-27-13-28-29)19-10-9-18(23)11-20(19)24/h2,4-11,13-15,21,30H,3,12H2,1H3/b4-2+/t15-,22+/m0/s1
InChIKeyZCGVQUPBPGCFSX-CLGHRCLESA-N
MW419.42 g/mol
LogP5.12
Rot. Bonds8

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

(E,2R,3S)-6-[4-(difluoromethyl)phenyl]-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol (PubChem CID 10223807) has the molecular formula C22H21F4N3O and a molecular weight of 419.42 g/mol. Its IUPAC name is (E,2R,3S)-6-[4-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
PubChem CID10223807
Molecular FormulaC22H21F4N3O
Molecular Weight419.42 g/mol
Exact Mass419.16
IUPAC Name(E,2R,3S)-6-[4-(difluoromethyl)phenyl]-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(F)F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F4N3O/c1-15(3-2-4-16-5-7-17(8-6-16)21(25)26)22(30,12-29-14-27-13-28-29)19-10-9-18(23)11-20(19)24/h2,4-11,13-15,21,30H,3,12H2,1H3/b4-2+/t15-,22+/m0/s1
InChIKeyZCGVQUPBPGCFSX-CLGHRCLESA-N
XLogP5.12
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.12
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-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol (CID 10223807) is (E,2R,3S)-6-[4-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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-(difluoromethyl)phenyl]-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(F)F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (E,2R,3S)-6-[4-(difluoromethyl)phenyl]-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
The InChIKey is ZCGVQUPBPGCFSX-CLGHRCLESA-N. The full InChI is InChI=1S/C22H21F4N3O/c1-15(3-2-4-16-5-7-17(8-6-16)21(25)26)22(30,12-29-14-27-13-28-29)19-10-9-18(23)11-20(19)24/h2,4-11,13-15,21,30H,3,12H2,1H3/b4-2+/t15-,22+/m0/s1.
What are the key properties of (E,2R,3S)-6-[4-(difluoromethyl)phenyl]-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
(E,2R,3S)-6-[4-(difluoromethyl)phenyl]-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol has a molecular weight of 419.42 g/mol, XLogP of 5.12, 8 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-(difluoromethyl)phenyl]-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol is sourced from PubChem (CID 10223807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).