1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea

C25H17ClF2N6O2 — CID 53058501

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
SMILESO=C(Nc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H17ClF2N6O2/c26-20-11-19(8-9-21(20)28)31-25(35)30-18-6-4-15(5-7-18)12-34-13-22(29-14-34)24-32-23(33-36-24)16-2-1-3-17(27)10-16/h1-11,13-14H,12H2,(H2,30,31,35)
InChIKeyZVVMRMNGMFYEDC-UHFFFAOYSA-N
MW506.90 g/mol
LogP6.22
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea

1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea (PubChem CID 53058501) has the molecular formula C25H17ClF2N6O2 and a molecular weight of 506.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
PubChem CID53058501
Molecular FormulaC25H17ClF2N6O2
Molecular Weight506.90 g/mol
Exact Mass506.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
SMILESO=C(Nc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H17ClF2N6O2/c26-20-11-19(8-9-21(20)28)31-25(35)30-18-6-4-15(5-7-18)12-34-13-22(29-14-34)24-32-23(33-36-24)16-2-1-3-17(27)10-16/h1-11,13-14H,12H2,(H2,30,31,35)
InChIKeyZVVMRMNGMFYEDC-UHFFFAOYSA-N
XLogP6.22
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.90
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-methylsulfanylphenyl)urea
CID 53058566
1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea
CID 53058540
1-(3-chlorophenyl)-3-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058493
1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea
CID 53058558
1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058467
1-[4-[[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-methoxyphenyl)urea
CID 53058424
4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline
CID 46507006
1-(5-chloro-2-methylphenyl)-3-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058506
N-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide
CID 50769142
N-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 46295685
N-[4-[[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-2-phenylacetamide
CID 46295561
1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 53058474

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea (CID 53058501) is 1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea is O=C(Nc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea?
The InChIKey is ZVVMRMNGMFYEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N6O2/c26-20-11-19(8-9-21(20)28)31-25(35)30-18-6-4-15(5-7-18)12-34-13-22(29-14-34)24-32-23(33-36-24)16-2-1-3-17(27)10-16/h1-11,13-14H,12H2,(H2,30,31,35).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea has a molecular weight of 506.90 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 53058501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).