2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide

C22H19F3N4O5S — CID 129235768

IUPAC2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N(Cc2ccc(OC(F)(F)F)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C22H19F3N4O5S/c1-3-18-19(20(30)28-35(2,31)32)27-21(33-18)29(16-8-4-14(12-26)5-9-16)13-15-6-10-17(11-7-15)34-22(23,24)25/h4-11H,3,13H2,1-2H3,(H,28,30)
InChIKeySKFJOZYFEUITJS-UHFFFAOYSA-N
MW508.48 g/mol
LogP4.03
Rot. Bonds8

About 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide

2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide (PubChem CID 129235768) has the molecular formula C22H19F3N4O5S and a molecular weight of 508.48 g/mol. Its IUPAC name is 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
PubChem CID129235768
Molecular FormulaC22H19F3N4O5S
Molecular Weight508.48 g/mol
Exact Mass508.10
IUPAC Name2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N(Cc2ccc(OC(F)(F)F)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C22H19F3N4O5S/c1-3-18-19(20(30)28-35(2,31)32)27-21(33-18)29(16-8-4-14(12-26)5-9-16)13-15-6-10-17(11-7-15)34-22(23,24)25/h4-11H,3,13H2,1-2H3,(H,28,30)
InChIKeySKFJOZYFEUITJS-UHFFFAOYSA-N
XLogP4.03
TPSA125.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[N-[(4-chlorophenyl)methyl]-4-cyanoanilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
CID 129235786
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 135354066
5-chloro-2-[4-cyano-N-[(4-methoxyphenyl)methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235667
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027698
2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235503
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide
CID 135354112
2-[4-cyano-N-[(4,4-difluorocyclohexyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide
CID 129235950
2-(N-benzyl-4-cyanoanilino)-N-methylsulfonyl-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 129235563
4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide
CID 162603854
2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236049
5-chloro-2-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235681

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide (CID 129235768) is 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide is CCc1oc(N(Cc2ccc(OC(F)(F)F)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?
The InChIKey is SKFJOZYFEUITJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O5S/c1-3-18-19(20(30)28-35(2,31)32)27-21(33-18)29(16-8-4-14(12-26)5-9-16)13-15-6-10-17(11-7-15)34-22(23,24)25/h4-11H,3,13H2,1-2H3,(H,28,30).
What are the key properties of 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide?
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide has a molecular weight of 508.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-ethyl-N-methylsulfonyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 129235768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).