(3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C27H30FN3O3 — CID 59170833

About (3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 59170833) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is (3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 59170833
• Molecular Formula: C27H30FN3O3
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.23
• IUPAC Name: (3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(/C=C2\CCCN(C(c3ccc(F)cc3)[C@@H](C)OC)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H30FN3O3/c1-18-16-30(17-29-18)24-12-7-20(15-25(24)34-4)14-22-6-5-13-31(27(22)32)26(19(2)33-3)21-8-10-23(28)11-9-21/h7-12,14-17,19,26H,5-6,13H2,1-4H3/b22-14+/t19-,26?/m1/s1
• InChIKey: XHGMZVXRESVEAX-XDJUSVILSA-N
• XLogP: 5.11
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of (3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 59170833) is (3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

What is the SMILES notation for (3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The canonical SMILES for (3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN(C(c3ccc(F)cc3)[C@@H](C)OC)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of (3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The InChIKey is XHGMZVXRESVEAX-XDJUSVILSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-18-16-30(17-29-18)24-12-7-20(15-25(24)34-4)14-22-6-5-13-31(27(22)32)26(19(2)33-3)21-8-10-23(28)11-9-21/h7-12,14-17,19,26H,5-6,13H2,1-4H3/b22-14+/t19-,26?/m1/s1.

What are the key properties of (3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

(3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 463.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(2R)-1-(4-fluorophenyl)-2-methoxypropyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 59170833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).