(Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

C22H14F8N4O — CID 175471750

IUPAC(Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C\n1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)N1CC(F)(F)C1
InChIInChI=1S/C22H14F8N4O/c23-20(24)11-33(12-20)17(35)9-10-34-19(14-3-7-16(8-4-14)22(28,29)30)31-18(32-34)13-1-5-15(6-2-13)21(25,26)27/h1-10H,11-12H2/b10-9-
InChIKeyVIADVQWOCKVUPZ-KTKRTIGZSA-N
MW502.37 g/mol
LogP5.60
Rot. Bonds4

About (Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

(Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (PubChem CID 175471750) has the molecular formula C22H14F8N4O and a molecular weight of 502.37 g/mol. Its IUPAC name is (Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
PubChem CID175471750
Molecular FormulaC22H14F8N4O
Molecular Weight502.37 g/mol
Exact Mass502.10
IUPAC Name(Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C\n1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)N1CC(F)(F)C1
InChIInChI=1S/C22H14F8N4O/c23-20(24)11-33(12-20)17(35)9-10-34-19(14-3-7-16(8-4-14)22(28,29)30)31-18(32-34)13-1-5-15(6-2-13)21(25,26)27/h1-10H,11-12H2/b10-9-
InChIKeyVIADVQWOCKVUPZ-KTKRTIGZSA-N
XLogP5.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.37
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one (CID 175471750) is (Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is O=C(/C=C\n1nc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(C(F)(F)F)cc1)N1CC(F)(F)C1.
What is the InChIKey of (Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
The InChIKey is VIADVQWOCKVUPZ-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H14F8N4O/c23-20(24)11-33(12-20)17(35)9-10-34-19(14-3-7-16(8-4-14)22(28,29)30)31-18(32-34)13-1-5-15(6-2-13)21(25,26)27/h1-10H,11-12H2/b10-9-.
What are the key properties of (Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one?
(Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one has a molecular weight of 502.37 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 175471750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).