N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C19H29F3N2O3S — CID 53286775

IUPACN-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCC(C)C(NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)C(C)C
InChIInChI=1S/C19H29F3N2O3S/c1-13(2)18(14(3)4)23-17(25)10-7-11-24(28(5,26)27)16-9-6-8-15(12-16)19(20,21)22/h6,8-9,12-14,18H,7,10-11H2,1-5H3,(H,23,25)
InChIKeyHGXFHOQZVUAATG-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.05
Rot. Bonds9

About N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 53286775) has the molecular formula C19H29F3N2O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound NameN-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
PubChem CID53286775
Molecular FormulaC19H29F3N2O3S
Molecular Weight422.51 g/mol
Exact Mass422.19
IUPAC NameN-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCC(C)C(NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)C(C)C
InChIInChI=1S/C19H29F3N2O3S/c1-13(2)18(14(3)4)23-17(25)10-7-11-24(28(5,26)27)16-9-6-8-15(12-16)19(20,21)22/h6,8-9,12-14,18H,7,10-11H2,1-5H3,(H,23,25)
InChIKeyHGXFHOQZVUAATG-UHFFFAOYSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286813
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 99132434
N-butan-2-yl-3-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 113145244
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53286743
N-(3-methoxypropyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286873
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
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-2-ylmethyl)butanamide
CID 53286844
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)butanamide
CID 53286875
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 132686370
N-(4-oxo-4-pyrrolidin-1-ylbutyl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53278261

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The IUPAC name of N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 53286775) is N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CC(C)C(NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)C(C)C.
What is the InChIKey of N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The InChIKey is HGXFHOQZVUAATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O3S/c1-13(2)18(14(3)4)23-17(25)10-7-11-24(28(5,26)27)16-9-6-8-15(12-16)19(20,21)22/h6,8-9,12-14,18H,7,10-11H2,1-5H3,(H,23,25).
What are the key properties of N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 422.51 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 53286775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).