5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one

C25H21ClF3N3O3 — CID 58110805

About 5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one

5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one (PubChem CID 58110805) has the molecular formula C25H21ClF3N3O3 and a molecular weight of 503.91 g/mol. Its IUPAC name is 5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one.

Molecular Properties

• Compound Name: 5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
• PubChem CID: 58110805
• Molecular Formula: C25H21ClF3N3O3
• Molecular Weight: 503.91 g/mol
• Exact Mass: 503.12
• IUPAC Name: 5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
• SMILES: COc1cc(C(O)c2cc(Cl)cn([C@@H](C)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H21ClF3N3O3/c1-13-10-31(12-30-13)21-5-4-15(8-22(21)35-3)24(33)18-9-17(26)11-32(25(18)34)14(2)16-6-19(27)23(29)20(28)7-16/h4-12,14,24,33H,1-3H3/t14-,24?/m0/s1
• InChIKey: WKLRMGPMYLRTDU-LNYMIDHXSA-N
• XLogP: 5.11
• TPSA: 69.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.91
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one?

The IUPAC name of 5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one (CID 58110805) is 5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one.

What is the SMILES notation for 5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one?

The canonical SMILES for 5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one is COc1cc(C(O)c2cc(Cl)cn([C@@H](C)c3cc(F)c(F)c(F)c3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one?

The InChIKey is WKLRMGPMYLRTDU-LNYMIDHXSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3/c1-13-10-31(12-30-13)21-5-4-15(8-22(21)35-3)24(33)18-9-17(26)11-32(25(18)34)14(2)16-6-19(27)23(29)20(28)7-16/h4-12,14,24,33H,1-3H3/t14-,24?/m0/s1.

What are the key properties of 5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one?

5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one has a molecular weight of 503.91 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one is sourced from PubChem (CID 58110805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).