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

C25H24F3N3O3 — CID 56946421

IUPAC(3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN([C@H](CO)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F3N3O3/c1-15-12-30(14-29-15)21-6-5-16(9-23(21)34-2)8-17-4-3-7-31(25(17)33)22(13-32)18-10-19(26)24(28)20(27)11-18/h5-6,8-12,14,22,32H,3-4,7,13H2,1-2H3/b17-8+/t22-/m1/s1
InChIKeyZUHOOSAZGQCPGK-CRAILRFSSA-N
MW471.48 g/mol
LogP4.35
Rot. Bonds6

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

(3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 56946421) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is (3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
PubChem CID56946421
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name(3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(/C=C2\CCCN([C@H](CO)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F3N3O3/c1-15-12-30(14-29-15)21-6-5-16(9-23(21)34-2)8-17-4-3-7-31(25(17)33)22(13-32)18-10-19(26)24(28)20(27)11-18/h5-6,8-12,14,22,32H,3-4,7,13H2,1-2H3/b17-8+/t22-/m1/s1
InChIKeyZUHOOSAZGQCPGK-CRAILRFSSA-N
XLogP4.35
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of (3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 56946421) is (3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for (3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for (3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN([C@H](CO)c3cc(F)c(F)c(F)c3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is ZUHOOSAZGQCPGK-CRAILRFSSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-15-12-30(14-29-15)21-6-5-16(9-23(21)34-2)8-17-4-3-7-31(25(17)33)22(13-32)18-10-19(26)24(28)20(27)11-18/h5-6,8-12,14,22,32H,3-4,7,13H2,1-2H3/b17-8+/t22-/m1/s1.
What are the key properties of (3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
(3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 471.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[(1S)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 56946421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).