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

C25H23ClFN3O3 — CID 70271783

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

5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one (PubChem CID 70271783) has the molecular formula C25H23ClFN3O3 and a molecular weight of 467.93 g/mol. Its IUPAC name is 5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one.

Molecular Properties

• Compound Name: 5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
• PubChem CID: 70271783
• Molecular Formula: C25H23ClFN3O3
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.14
• IUPAC Name: 5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
• SMILES: COc1cc(C(O)c2cc(Cl)cn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H23ClFN3O3/c1-15-12-29(14-28-15)22-9-6-18(10-23(22)33-3)24(31)21-11-19(26)13-30(25(21)32)16(2)17-4-7-20(27)8-5-17/h4-14,16,24,31H,1-3H3/t16-,24?/m0/s1
• InChIKey: SMOBGRCJISOQRB-FXIRQEPWSA-N
• XLogP: 4.83
• TPSA: 69.28 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	467.93
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one (CID 70271783) is 5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one.

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

The canonical SMILES for 5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one is COc1cc(C(O)c2cc(Cl)cn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.

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

The InChIKey is SMOBGRCJISOQRB-FXIRQEPWSA-N. The full InChI is InChI=1S/C25H23ClFN3O3/c1-15-12-29(14-28-15)22-9-6-18(10-23(22)33-3)24(31)21-11-19(26)13-30(25(21)32)16(2)17-4-7-20(27)8-5-17/h4-14,16,24,31H,1-3H3/t16-,24?/m0/s1.

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

5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one has a molecular weight of 467.93 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 70271783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).