3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione

C27H25ClF4N4O4 — CID 58946966

IUPAC3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
SMILESCC1NC(=O)N(c2cc(Cl)c(OC(F)(F)F)cc2/C=C/C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)C1=O
InChIInChI=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/h2-6,9-11,15,19-20H,7-8,12-14H2,1H3,(H,33,39)/b9-4+
InChIKeyZCFBGYBOYFTJJJ-RUDMXATFSA-N
MW580.97 g/mol
LogP4.71
Rot. Bonds6

About 3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione

3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione (PubChem CID 58946966) has the molecular formula C27H25ClF4N4O4 and a molecular weight of 580.97 g/mol. Its IUPAC name is 3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
PubChem CID58946966
Molecular FormulaC27H25ClF4N4O4
Molecular Weight580.97 g/mol
Exact Mass580.15
IUPAC Name3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
SMILESCC1NC(=O)N(c2cc(Cl)c(OC(F)(F)F)cc2/C=C/C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)C1=O
InChIInChI=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/h2-6,9-11,15,19-20H,7-8,12-14H2,1H3,(H,33,39)/b9-4+
InChIKeyZCFBGYBOYFTJJJ-RUDMXATFSA-N
XLogP4.71
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.97
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione (CID 58946966) is 3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione is CC1NC(=O)N(c2cc(Cl)c(OC(F)(F)F)cc2/C=C/C(=O)N2C3CCC2CN(Cc2ccc(F)cc2)C3)C1=O.
What is the InChIKey of 3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is ZCFBGYBOYFTJJJ-RUDMXATFSA-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/h2-6,9-11,15,19-20H,7-8,12-14H2,1H3,(H,33,39)/b9-4+.
What are the key properties of 3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione?
3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 580.97 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 58946966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).