3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide

C33H24ClF3N4O3 — CID 91513888

IUPAC3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide
SMILESCc1cc(C2(C(F)(F)F)C=C(c3ccc(Cl)cc3)NO2)cc(C)c1NC(=O)c1ccc(C#N)c(NC(=O)c2ccccc2)c1
InChIInChI=1S/C33H24ClF3N4O3/c1-19-14-25(32(33(35,36)37)17-28(41-44-32)21-10-12-26(34)13-11-21)15-20(2)29(19)40-31(43)23-8-9-24(18-38)27(16-23)39-30(42)22-6-4-3-5-7-22/h3-17,41H,1-2H3,(H,39,42)(H,40,43)
InChIKeyRWKYZGSBRUBQEF-UHFFFAOYSA-N
MW617.03 g/mol
LogP7.67
Rot. Bonds6

About 3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide

3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide (PubChem CID 91513888) has the molecular formula C33H24ClF3N4O3 and a molecular weight of 617.03 g/mol. Its IUPAC name is 3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide.

Molecular Properties

Compound Name3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide
PubChem CID91513888
Molecular FormulaC33H24ClF3N4O3
Molecular Weight617.03 g/mol
Exact Mass616.15
IUPAC Name3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide
SMILESCc1cc(C2(C(F)(F)F)C=C(c3ccc(Cl)cc3)NO2)cc(C)c1NC(=O)c1ccc(C#N)c(NC(=O)c2ccccc2)c1
InChIInChI=1S/C33H24ClF3N4O3/c1-19-14-25(32(33(35,36)37)17-28(41-44-32)21-10-12-26(34)13-11-21)15-20(2)29(19)40-31(43)23-8-9-24(18-38)27(16-23)39-30(42)22-6-4-3-5-7-22/h3-17,41H,1-2H3,(H,39,42)(H,40,43)
InChIKeyRWKYZGSBRUBQEF-UHFFFAOYSA-N
XLogP7.67
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.03
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-pyridinyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 90862528
4-cyano-3-[(2-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59226950
N-(5-chloro-2-cyanophenyl)-4-methylbenzamide
CID 60628684
propyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 91006998
3-benzamido-N-(2-cyanophenyl)-4-methylbenzamide
CID 17226453
N-(5-chloro-2-cyanophenyl)-4-fluorobenzamide
CID 60628744
3-(3-chloro-4-fluorophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91168948
N-[6-(4-chlorophenyl)-4-methyl-2-oxopyran-3-yl]benzamide
CID 1484445
4-chloro-N-(2-cyano-5-methoxyphenyl)benzamide
CID 134868595
ethyl N-[2-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
CID 25014224
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 91399879
N-(5-chloro-2-cyanophenyl)-2-methyl-2-phenylpropanamide
CID 60628690

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide?
The IUPAC name of 3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide (CID 91513888) is 3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide.
What is the SMILES notation for 3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide?
The canonical SMILES for 3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide is Cc1cc(C2(C(F)(F)F)C=C(c3ccc(Cl)cc3)NO2)cc(C)c1NC(=O)c1ccc(C#N)c(NC(=O)c2ccccc2)c1.
What is the InChIKey of 3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide?
The InChIKey is RWKYZGSBRUBQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClF3N4O3/c1-19-14-25(32(33(35,36)37)17-28(41-44-32)21-10-12-26(34)13-11-21)15-20(2)29(19)40-31(43)23-8-9-24(18-38)27(16-23)39-30(42)22-6-4-3-5-7-22/h3-17,41H,1-2H3,(H,39,42)(H,40,43).
What are the key properties of 3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide?
3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide has a molecular weight of 617.03 g/mol, XLogP of 7.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-N-[4-[3-(4-chlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]-4-cyanobenzamide is sourced from PubChem (CID 91513888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).