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

C18H14F8N4O — CID 71493648

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCCC(F)(F)C1
InChIInChI=1S/C18H14F8N4O/c19-16(20)3-1-4-29(9-16)14(31)2-5-30-10-27-15(28-30)11-6-12(17(21,22)23)8-13(7-11)18(24,25)26/h2,5-8,10H,1,3-4,9H2/b5-2-
InChIKeyCZHSTFVCKLITQM-DJWKRKHSSA-N
MW454.32 g/mol
LogP4.71
Rot. Bonds3

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

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one (PubChem CID 71493648) has the molecular formula C18H14F8N4O and a molecular weight of 454.32 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one
PubChem CID71493648
Molecular FormulaC18H14F8N4O
Molecular Weight454.32 g/mol
Exact Mass454.10
IUPAC Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCCC(F)(F)C1
InChIInChI=1S/C18H14F8N4O/c19-16(20)3-1-4-29(9-16)14(31)2-5-30-10-27-15(28-30)11-6-12(17(21,22)23)8-13(7-11)18(24,25)26/h2,5-8,10H,1,3-4,9H2/b5-2-
InChIKeyCZHSTFVCKLITQM-DJWKRKHSSA-N
XLogP4.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.71
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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Related Compounds

(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 71496742
(2e)-3-{3-[3,5-Bis(Trifluoromethyl)phenyl]-1h-1,2,4-Triazol-1-Yl}-1-(3,3-Difluoroazetidin-1-Yl)prop-2-En-1-One
CID 71493501
2-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)methyl)-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 86294537
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,3-difluorophenyl)prop-2-enamide
CID 168269958
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,4,5-trifluorophenyl)prop-2-enamide
CID 168287554
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide
CID 86580779
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)prop-2-enamide
CID 177380409
(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 86703006
CID 77992924
CID 77992924
(Z)-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylamide
CID 176732636
(3R)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)-3-sulfanylpropan-1-one
CID 91819611
2-(3-methylphenyl)-5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyrimidin-4-ol
CID 70711176

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one (CID 71493648) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCCC(F)(F)C1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one?
The InChIKey is CZHSTFVCKLITQM-DJWKRKHSSA-N. The full InChI is InChI=1S/C18H14F8N4O/c19-16(20)3-1-4-29(9-16)14(31)2-5-30-10-27-15(28-30)11-6-12(17(21,22)23)8-13(7-11)18(24,25)26/h2,5-8,10H,1,3-4,9H2/b5-2-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one has a molecular weight of 454.32 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 71493648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).