N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide

C18H21F3N4O4S — CID 156549852

IUPACN-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCC(C)(C)C2)co1
InChIInChI=1S/C18H21F3N4O4S/c1-11-4-5-12(18(19,20)21)8-13(11)22-16-23-14(9-29-16)15(26)24-30(27,28)25-7-6-17(2,3)10-25/h4-5,8-9H,6-7,10H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyLRSONJMWYJQDJS-UHFFFAOYSA-N
MW446.45 g/mol
LogP3.45
Rot. Bonds5

About N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide

N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (PubChem CID 156549852) has the molecular formula C18H21F3N4O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
PubChem CID156549852
Molecular FormulaC18H21F3N4O4S
Molecular Weight446.45 g/mol
Exact Mass446.12
IUPAC NameN-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCC(C)(C)C2)co1
InChIInChI=1S/C18H21F3N4O4S/c1-11-4-5-12(18(19,20)21)8-13(11)22-16-23-14(9-29-16)15(26)24-30(27,28)25-7-6-17(2,3)10-25/h4-5,8-9H,6-7,10H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyLRSONJMWYJQDJS-UHFFFAOYSA-N
XLogP3.45
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549707
N-(3-methylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549861
2-[2-methyl-5-(trifluoromethyl)anilino]-N-(4-phenylpiperazin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide
CID 156549795
N-[(7-cyano-1,4-oxazepan-4-yl)sulfonyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549667
N-methyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549834
N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549717
N-morpholin-4-ylsulfonyl-2-[2-propan-2-yl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549831
2-(2,5-dimethylanilino)-N-pyrrolidin-1-ylsulfonyl-1,3-oxazole-4-carboxamide
CID 156549878
N-[[3-(dimethylamino)-3-oxopropyl]-methylsulfamoyl]-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide
CID 156549688
2-[2-methyl-5-(2,2,2-trifluoroethyl)anilino]-N-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide
CID 156549487
2-(2,5-dimethylanilino)-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 156549002
2-[5-(difluoromethyl)-2-methylanilino]-N-[(4-propylsulfonyl-1,4-diazepan-1-yl)sulfonyl]-1,3-oxazole-4-carboxamide
CID 170445663

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide (CID 156549852) is N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide is Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCC(C)(C)C2)co1.
What is the InChIKey of N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
The InChIKey is LRSONJMWYJQDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O4S/c1-11-4-5-12(18(19,20)21)8-13(11)22-16-23-14(9-29-16)15(26)24-30(27,28)25-7-6-17(2,3)10-25/h4-5,8-9H,6-7,10H2,1-3H3,(H,22,23)(H,24,26).
What are the key properties of N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide?
N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-2-[2-methyl-5-(trifluoromethyl)anilino]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).