4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide

C18H20F3N3O3S — CID 53286875

IUPAC4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCc1cccnc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O3S/c1-28(26,27)24(16-7-2-6-15(11-16)18(19,20)21)10-4-8-17(25)23-13-14-5-3-9-22-12-14/h2-3,5-7,9,11-12H,4,8,10,13H2,1H3,(H,23,25)
InChIKeyLLIBIXLGKYGBFR-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.96
Rot. Bonds8

About 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide

4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 53286875) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide
PubChem CID53286875
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NCc1cccnc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O3S/c1-28(26,27)24(16-7-2-6-15(11-16)18(19,20)21)10-4-8-17(25)23-13-14-5-3-9-22-12-14/h2-3,5-7,9,11-12H,4,8,10,13H2,1H3,(H,23,25)
InChIKeyLLIBIXLGKYGBFR-UHFFFAOYSA-N
XLogP2.96
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-2-ylmethyl)butanamide
CID 53286844
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53286743
4-(4-chloro-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100553733
N-(3-methoxypropyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286873
N-[(2-ethoxyphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286709
N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286775
3-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 113145189
N-benzyl-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285343
N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53287006
N-(2-methylpropyl)-3-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 113145243
2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide
CID 53286910
N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286813

Frequently Asked Questions

What is the IUPAC name of 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide (CID 53286875) is 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide is CS(=O)(=O)N(CCCC(=O)NCc1cccnc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is LLIBIXLGKYGBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c1-28(26,27)24(16-7-2-6-15(11-16)18(19,20)21)10-4-8-17(25)23-13-14-5-3-9-22-12-14/h2-3,5-7,9,11-12H,4,8,10,13H2,1H3,(H,23,25).
What are the key properties of 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide?
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 415.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 53286875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).