3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one

C27H25ClF4N4O4 — CID 91451074

About 3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one

3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one (PubChem CID 91451074) has the molecular formula C27H25ClF4N4O4 and a molecular weight of 580.97 g/mol. Its IUPAC name is 3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one
• PubChem CID: 91451074
• Molecular Formula: C27H25ClF4N4O4
• Molecular Weight: 580.97 g/mol
• Exact Mass: 580.15
• IUPAC Name: 3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one
• SMILES: Cc1[nH]c(=O)n(-c2cc(Cl)c(OC(F)(F)F)cc2C=CC(=O)N2[C@@H]3CC[C@H]2CN(Cc2ccc(F)cc2)C3)c1O
• InChI: InChI=1S/C27H25ClF4N4O4/c1-15-25(38)36(26(39)33-15)22-11-21(28)23(40-27(30,31)32)10-17(22)4-9-24(37)35-19-7-8-20(35)14-34(13-19)12-16-2-5-18(29)6-3-16/h2-6,9-11,19-20,38H,7-8,12-14H2,1H3,(H,33,39)/t19-,20+
• InChIKey: FNUJZFAFNZEGRT-BGYRXZFFSA-N
• XLogP: 4.76
• TPSA: 90.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.97
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
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 3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one?

The IUPAC name of 3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one (CID 91451074) is 3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one.

What is the SMILES notation for 3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one?

The canonical SMILES for 3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one is Cc1[nH]c(=O)n(-c2cc(Cl)c(OC(F)(F)F)cc2C=CC(=O)N2[C@@H]3CC[C@H]2CN(Cc2ccc(F)cc2)C3)c1O.

What is the InChIKey of 3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one?

The InChIKey is FNUJZFAFNZEGRT-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H25ClF4N4O4/c1-15-25(38)36(26(39)33-15)22-11-21(28)23(40-27(30,31)32)10-17(22)4-9-24(37)35-19-7-8-20(35)14-34(13-19)12-16-2-5-18(29)6-3-16/h2-6,9-11,19-20,38H,7-8,12-14H2,1H3,(H,33,39)/t19-,20+.

What are the key properties of 3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one?

3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one has a molecular weight of 580.97 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[3-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-4-hydroxy-5-methyl-1H-imidazol-2-one is sourced from PubChem (CID 91451074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).