1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C27H29FN4O3 — CID 90766836

About 1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 90766836) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 90766836
• Molecular Formula: C27H29FN4O3
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.22
• IUPAC Name: 1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(C=C2CCCN([C@H]3CN(c4ccc(F)cc4)C[C@@H]3O)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H29FN4O3/c1-18-14-31(17-29-18)23-10-5-19(13-26(23)35-2)12-20-4-3-11-32(27(20)34)24-15-30(16-25(24)33)22-8-6-21(28)7-9-22/h5-10,12-14,17,24-25,33H,3-4,11,15-16H2,1-2H3/t24-,25-/m0/s1
• InChIKey: FCZIPKBQGKMZOD-DQEYMECFSA-N
• XLogP: 3.58
• TPSA: 70.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	3.58
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 1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of 1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 90766836) is 1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

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

The canonical SMILES for 1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(C=C2CCCN([C@H]3CN(c4ccc(F)cc4)C[C@@H]3O)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The InChIKey is FCZIPKBQGKMZOD-DQEYMECFSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-18-14-31(17-29-18)23-10-5-19(13-26(23)35-2)12-20-4-3-11-32(27(20)34)24-15-30(16-25(24)33)22-8-6-21(28)7-9-22/h5-10,12-14,17,24-25,33H,3-4,11,15-16H2,1-2H3/t24-,25-/m0/s1.

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

1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 476.55 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 90766836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).