4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide

C24H20ClF4N3O2 — CID 159276741

IUPAC4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide
SMILESCc1cc(C2=NOC(C)(c3cc(C(F)(F)F)cc(Cl)c3F)C2)ccc1C(=O)NC1CC(C#N)C1
InChIInChI=1S/C24H20ClF4N3O2/c1-12-5-14(3-4-17(12)22(33)31-16-6-13(7-16)11-30)20-10-23(2,34-32-20)18-8-15(24(27,28)29)9-19(25)21(18)26/h3-5,8-9,13,16H,6-7,10H2,1-2H3,(H,31,33)
InChIKeyKYKCTBSYSZBWPE-UHFFFAOYSA-N
MW493.89 g/mol
LogP5.88
Rot. Bonds4

About 4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide

4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide (PubChem CID 159276741) has the molecular formula C24H20ClF4N3O2 and a molecular weight of 493.89 g/mol. Its IUPAC name is 4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide
PubChem CID159276741
Molecular FormulaC24H20ClF4N3O2
Molecular Weight493.89 g/mol
Exact Mass493.12
IUPAC Name4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide
SMILESCc1cc(C2=NOC(C)(c3cc(C(F)(F)F)cc(Cl)c3F)C2)ccc1C(=O)NC1CC(C#N)C1
InChIInChI=1S/C24H20ClF4N3O2/c1-12-5-14(3-4-17(12)22(33)31-16-6-13(7-16)11-30)20-10-23(2,34-32-20)18-8-15(24(27,28)29)9-19(25)21(18)26/h3-5,8-9,13,16H,6-7,10H2,1-2H3,(H,31,33)
InChIKeyKYKCTBSYSZBWPE-UHFFFAOYSA-N
XLogP5.88
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.89
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1R,3S)-3-cyanocyclohexyl]-2-methylbenzamide
CID 159280292
4-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[3-(trifluoromethyl)cyclobutyl]benzamide
CID 156532408
4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-cyanocyclopropyl)methyl]-2-methylbenzamide
CID 156532412
4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-2-methyl-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
CID 158375388
4-[(6R)-6-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-6-(trifluoromethyl)-4,5-dihydrooxazin-3-yl]-N-(4-cyanophenyl)-2-methylbenzamide
CID 156532701
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-oxothietan-3-yl)benzamide
CID 123345182
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,2-oxazolidin-2-ium-4-yl)benzamide
CID 140907685
4-[(5S)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-(2,2-difluoropropylamino)-2-oxoethyl]-2-methylbenzamide
CID 178083570
(4R)-4-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoyl]amino]-1,2-oxazolidine-2-carboxylic acid
CID 135321956
5-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-3-methylpyridine-2-carboxamide
CID 178083531
6-[(5R)-5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3,3-difluorocyclobutyl)-4-methylpyridine-3-carboxamide
CID 178083500
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzamide
CID 53355387

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide?
The IUPAC name of 4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide (CID 159276741) is 4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide.
What is the SMILES notation for 4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide?
The canonical SMILES for 4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide is Cc1cc(C2=NOC(C)(c3cc(C(F)(F)F)cc(Cl)c3F)C2)ccc1C(=O)NC1CC(C#N)C1.
What is the InChIKey of 4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide?
The InChIKey is KYKCTBSYSZBWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4N3O2/c1-12-5-14(3-4-17(12)22(33)31-16-6-13(7-16)11-30)20-10-23(2,34-32-20)18-8-15(24(27,28)29)9-19(25)21(18)26/h3-5,8-9,13,16H,6-7,10H2,1-2H3,(H,31,33).
What are the key properties of 4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide?
4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide has a molecular weight of 493.89 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]-N-(3-cyanocyclobutyl)-2-methylbenzamide is sourced from PubChem (CID 159276741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).