N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C20H22F4N2O3S — CID 53286813

IUPACN-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCC(NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C20H22F4N2O3S/c1-14(15-8-10-17(21)11-9-15)25-19(27)7-4-12-26(30(2,28)29)18-6-3-5-16(13-18)20(22,23)24/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,25,27)
InChIKeyRHXGBSUJHTZPGF-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.27
Rot. Bonds8

About N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 53286813) has the molecular formula C20H22F4N2O3S and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
PubChem CID53286813
Molecular FormulaC20H22F4N2O3S
Molecular Weight446.47 g/mol
Exact Mass446.13
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCC(NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C20H22F4N2O3S/c1-14(15-8-10-17(21)11-9-15)25-19(27)7-4-12-26(30(2,28)29)18-6-3-5-16(13-18)20(22,23)24/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,25,27)
InChIKeyRHXGBSUJHTZPGF-UHFFFAOYSA-N
XLogP4.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 99132434
N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286775
N-[1-(4-fluorophenyl)ethyl]-4-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132667262
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287618
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-phenylethyl]acetamide
CID 2273018
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30304561
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
N-butan-2-yl-3-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 113145244
N-(2-methylpropyl)-3-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 113145243
4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53286904
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 125072369

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 53286813) is N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CC(NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The InChIKey is RHXGBSUJHTZPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O3S/c1-14(15-8-10-17(21)11-9-15)25-19(27)7-4-12-26(30(2,28)29)18-6-3-5-16(13-18)20(22,23)24/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,25,27).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 446.47 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 53286813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).