(3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one

C24H23F3N4O2 — CID 24964531

IUPAC(3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN([C@@H](C)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H23F3N4O2/c1-14(18-11-19(25)23(27)20(26)12-18)30-8-4-5-17(24(30)32)9-16-6-7-21(22(10-16)33-3)31-13-28-15(2)29-31/h6-7,9-14H,4-5,8H2,1-3H3/b17-9+/t14-/m0/s1
InChIKeyCKHXJRSRYMFUCG-VEJKBTLKSA-N
MW456.47 g/mol
LogP4.77
Rot. Bonds5

About (3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one

(3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one (PubChem CID 24964531) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is (3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one
PubChem CID24964531
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name(3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN([C@@H](C)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)n1
InChIInChI=1S/C24H23F3N4O2/c1-14(18-11-19(25)23(27)20(26)12-18)30-8-4-5-17(24(30)32)9-16-6-7-21(22(10-16)33-3)31-13-28-15(2)29-31/h6-7,9-14H,4-5,8H2,1-3H3/b17-9+/t14-/m0/s1
InChIKeyCKHXJRSRYMFUCG-VEJKBTLKSA-N
XLogP4.77
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

E-2012
CID 11560787
(3E)-1-[(1R,2R)-2-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 57821186
(E)-1-(3-fluorobenzyl)-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]piperidin-2-one
CID 59170851
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66509133
(3Z)-1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 95180362
1-[1-(4-Fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 53400873
1-(2-Methoxyphenyl)-4-[1-(4-methylphenyl)-1H-1,2,4-triazole-3-carbonyl]piperazine
CID 42692629
(3E)-1-[1-(2,4-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 11517749
(3E)-1-[(3,4-difluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 11654745
(3E)-1-[(1R,2R)-1-(4-fluorophenyl)-2-hydroxypropyl]-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 23582055
(3E,9aS)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one
CID 24780875
(3E,9aR)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(3,4,5-trifluorophenyl)-2,8,9,9a-tetrahydro-1H-quinolizin-4-one
CID 24780876

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one?
The IUPAC name of (3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one (CID 24964531) is (3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one.
What is the SMILES notation for (3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one?
The canonical SMILES for (3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one is COc1cc(/C=C2\CCCN([C@@H](C)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)n1.
What is the InChIKey of (3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one?
The InChIKey is CKHXJRSRYMFUCG-VEJKBTLKSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-14(18-11-19(25)23(27)20(26)12-18)30-8-4-5-17(24(30)32)9-16-6-7-21(22(10-16)33-3)31-13-28-15(2)29-31/h6-7,9-14H,4-5,8H2,1-3H3/b17-9+/t14-/m0/s1.
What are the key properties of (3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one?
(3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one has a molecular weight of 456.47 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]piperidin-2-one is sourced from PubChem (CID 24964531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).