2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one

C21H22F3N3O2 — CID 68649080

IUPAC2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one
SMILESCN1C(=O)CN=C1c1cc(N)c(CCCCF)cc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H22F3N3O2/c1-27-19(28)12-26-20(27)17-11-18(25)14(4-2-3-9-22)10-16(17)13-5-7-15(8-6-13)29-21(23)24/h5-8,10-11,21H,2-4,9,12,25H2,1H3
InChIKeySHWCIWXIIGCWNL-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.05
Rot. Bonds8

About 2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one

2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one (PubChem CID 68649080) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one.

Molecular Properties

Compound Name2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one
PubChem CID68649080
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one
SMILESCN1C(=O)CN=C1c1cc(N)c(CCCCF)cc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H22F3N3O2/c1-27-19(28)12-26-20(27)17-11-18(25)14(4-2-3-9-22)10-16(17)13-5-7-15(8-6-13)29-21(23)24/h5-8,10-11,21H,2-4,9,12,25H2,1H3
InChIKeySHWCIWXIIGCWNL-UHFFFAOYSA-N
XLogP4.05
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one?
The IUPAC name of 2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one (CID 68649080) is 2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one.
What is the SMILES notation for 2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one?
The canonical SMILES for 2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one is CN1C(=O)CN=C1c1cc(N)c(CCCCF)cc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one?
The InChIKey is SHWCIWXIIGCWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-27-19(28)12-26-20(27)17-11-18(25)14(4-2-3-9-22)10-16(17)13-5-7-15(8-6-13)29-21(23)24/h5-8,10-11,21H,2-4,9,12,25H2,1H3.
What are the key properties of 2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one?
2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one has a molecular weight of 405.42 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-[4-(difluoromethoxy)phenyl]-4-(4-fluorobutyl)phenyl]-1-methyl-4H-imidazol-5-one is sourced from PubChem (CID 68649080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).