3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one

C21H13F6N3O2 — CID 135936156

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one
SMILESO=c1[nH]c(/C=C2\C=Nc3ccccc32)c(O)n1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H13F6N3O2/c22-20(23,24)13-5-11(6-14(8-13)21(25,26)27)10-30-18(31)17(29-19(30)32)7-12-9-28-16-4-2-1-3-15(12)16/h1-9,31H,10H2,(H,29,32)/b12-7+
InChIKeyJRVREJASMYDMQI-KPKJPENVSA-N
MW453.34 g/mol
LogP5.22
Rot. Bonds3

About 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one (PubChem CID 135936156) has the molecular formula C21H13F6N3O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one
PubChem CID135936156
Molecular FormulaC21H13F6N3O2
Molecular Weight453.34 g/mol
Exact Mass453.09
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one
SMILESO=c1[nH]c(/C=C2\C=Nc3ccccc32)c(O)n1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H13F6N3O2/c22-20(23,24)13-5-11(6-14(8-13)21(25,26)27)10-30-18(31)17(29-19(30)32)7-12-9-28-16-4-2-1-3-15(12)16/h1-9,31H,10H2,(H,29,32)/b12-7+
InChIKeyJRVREJASMYDMQI-KPKJPENVSA-N
XLogP5.22
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one (CID 135936156) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one is O=c1[nH]c(/C=C2\C=Nc3ccccc32)c(O)n1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one?
The InChIKey is JRVREJASMYDMQI-KPKJPENVSA-N. The full InChI is InChI=1S/C21H13F6N3O2/c22-20(23,24)13-5-11(6-14(8-13)21(25,26)27)10-30-18(31)17(29-19(30)32)7-12-9-28-16-4-2-1-3-15(12)16/h1-9,31H,10H2,(H,29,32)/b12-7+.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one?
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one has a molecular weight of 453.34 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one is sourced from PubChem (CID 135936156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).