(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one

C24H22F3N3O3 — CID 16738823

IUPAC(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one
SMILESCOc1cc(/C=C2\O[C@@H](C)CN(Cc3ccc(F)c(F)c3F)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22F3N3O3/c1-14-10-30(13-28-14)19-7-4-16(8-20(19)32-3)9-21-24(31)29(11-15(2)33-21)12-17-5-6-18(25)23(27)22(17)26/h4-10,13,15H,11-12H2,1-3H3/b21-9-/t15-/m0/s1
InChIKeyYOOROUNTZHOPKQ-HBYKXQRASA-N
MW457.45 g/mol
LogP4.40
Rot. Bonds5

About (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one

(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one (PubChem CID 16738823) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one.

Molecular Properties

Compound Name(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one
PubChem CID16738823
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one
SMILESCOc1cc(/C=C2\O[C@@H](C)CN(Cc3ccc(F)c(F)c3F)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22F3N3O3/c1-14-10-30(13-28-14)19-7-4-16(8-20(19)32-3)9-21-24(31)29(11-15(2)33-21)12-17-5-6-18(25)23(27)22(17)26/h4-10,13,15H,11-12H2,1-3H3/b21-9-/t15-/m0/s1
InChIKeyYOOROUNTZHOPKQ-HBYKXQRASA-N
XLogP4.40
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one?
The IUPAC name of (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one (CID 16738823) is (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one.
What is the SMILES notation for (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one?
The canonical SMILES for (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one is COc1cc(/C=C2\O[C@@H](C)CN(Cc3ccc(F)c(F)c3F)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one?
The InChIKey is YOOROUNTZHOPKQ-HBYKXQRASA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-14-10-30(13-28-14)19-7-4-16(8-20(19)32-3)9-21-24(31)29(11-15(2)33-21)12-17-5-6-18(25)23(27)22(17)26/h4-10,13,15H,11-12H2,1-3H3/b21-9-/t15-/m0/s1.
What are the key properties of (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one?
(2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one has a molecular weight of 457.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6S)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one is sourced from PubChem (CID 16738823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).