(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

C25H27FN4O3 — CID 23582055

About (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

(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 (PubChem CID 23582055) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 23582055
• Molecular Formula: C25H27FN4O3
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.21
• IUPAC Name: (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
• SMILES: COc1cc(/C=C2\CCCN([C@H](c3ccc(F)cc3)[C@@H](C)O)C2=O)ccc1-n1cnc(C)n1
• InChI: InChI=1S/C25H27FN4O3/c1-16(31)24(19-7-9-21(26)10-8-19)29-12-4-5-20(25(29)32)13-18-6-11-22(23(14-18)33-3)30-15-27-17(2)28-30/h6-11,13-16,24,31H,4-5,12H2,1-3H3/b20-13+/t16-,24+/m1/s1
• InChIKey: PUQPVLRZOGIWQJ-WNZKYRTASA-N
• XLogP: 3.85
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(/C=C2\CCCN([C@H](c3ccc(F)cc3)[C@@H](C)O)C2=O)ccc1-n1cnc(C)n1.

What is the InChIKey of (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?

The InChIKey is PUQPVLRZOGIWQJ-WNZKYRTASA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-16(31)24(19-7-9-21(26)10-8-19)29-12-4-5-20(25(29)32)13-18-6-11-22(23(14-18)33-3)30-15-27-17(2)28-30/h6-11,13-16,24,31H,4-5,12H2,1-3H3/b20-13+/t16-,24+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 450.51 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 23582055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).