N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide

C21H18ClFN2O4 — CID 90504125

IUPACN-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2cc(C3(C(=O)Nc4ccc(F)c(Cl)c4)CC3)no2)cc1OC
InChIInChI=1S/C21H18ClFN2O4/c1-27-16-6-3-12(9-18(16)28-2)17-11-19(25-29-17)21(7-8-21)20(26)24-13-4-5-15(23)14(22)10-13/h3-6,9-11H,7-8H2,1-2H3,(H,24,26)
InChIKeySHIYXNVKVBSPCZ-UHFFFAOYSA-N
MW416.84 g/mol
LogP4.82
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide

N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 90504125) has the molecular formula C21H18ClFN2O4 and a molecular weight of 416.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
PubChem CID90504125
Molecular FormulaC21H18ClFN2O4
Molecular Weight416.84 g/mol
Exact Mass416.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
SMILESCOc1ccc(-c2cc(C3(C(=O)Nc4ccc(F)c(Cl)c4)CC3)no2)cc1OC
InChIInChI=1S/C21H18ClFN2O4/c1-27-16-6-3-12(9-18(16)28-2)17-11-19(25-29-17)21(7-8-21)20(26)24-13-4-5-15(23)14(22)10-13/h3-6,9-11H,7-8H2,1-2H3,(H,24,26)
InChIKeySHIYXNVKVBSPCZ-UHFFFAOYSA-N
XLogP4.82
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(4-sulfamoylphenyl)cyclopropane-1-carboxamide
CID 90504108
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(3-methylphenyl)cyclopropane-1-carboxamide
CID 90504070
N-[(4-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504048
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-methylcyclopropane-1-carboxamide
CID 90504008
N-(3-chloro-4-methylphenyl)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504433
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(2,6-dimethylphenyl)cyclopropane-1-carboxamide
CID 90504130
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 90504172
N-[(2-chlorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504040
1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-(2-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 90504204
N-[(2,4-difluorophenyl)methyl]-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide
CID 90504238
1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide
CID 90504477
[1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 90503978

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide (CID 90504125) is N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide is COc1ccc(-c2cc(C3(C(=O)Nc4ccc(F)c(Cl)c4)CC3)no2)cc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide?
The InChIKey is SHIYXNVKVBSPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O4/c1-27-16-6-3-12(9-18(16)28-2)17-11-19(25-29-17)21(7-8-21)20(26)24-13-4-5-15(23)14(22)10-13/h3-6,9-11H,7-8H2,1-2H3,(H,24,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 416.84 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 90504125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).