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

C21H25F3N2O3S — CID 99132434

IUPACN-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCc1ccc([C@@H](C)NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H25F3N2O3S/c1-15-9-11-17(12-10-15)16(2)25-20(27)8-5-13-26(30(3,28)29)19-7-4-6-18(14-19)21(22,23)24/h4,6-7,9-12,14,16H,5,8,13H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyXLQXZKOZSPAOHM-MRXNPFEDSA-N
MW442.50 g/mol
LogP4.44
Rot. Bonds8

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

N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 99132434) has the molecular formula C21H25F3N2O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
PubChem CID99132434
Molecular FormulaC21H25F3N2O3S
Molecular Weight442.50 g/mol
Exact Mass442.15
IUPAC NameN-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
SMILESCc1ccc([C@@H](C)NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H25F3N2O3S/c1-15-9-11-17(12-10-15)16(2)25-20(27)8-5-13-26(30(3,28)29)19-7-4-6-18(14-19)21(22,23)24/h4,6-7,9-12,14,16H,5,8,13H2,1-3H3,(H,25,27)/t16-/m1/s1
InChIKeyXLQXZKOZSPAOHM-MRXNPFEDSA-N
XLogP4.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.44
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
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286775
4-(3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172594
4-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-phenylethyl]butanamide
CID 9172688
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-phenylethyl]acetamide
CID 2273018
4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131677
N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125046079
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 99938163
N-butan-2-yl-3-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 113145244
4-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99132556
N-(2-methylpropyl)-3-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 113145243

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 99132434) is N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.
What is the SMILES notation for N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The canonical SMILES for N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is Cc1ccc([C@@H](C)NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
The InChIKey is XLQXZKOZSPAOHM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25F3N2O3S/c1-15-9-11-17(12-10-15)16(2)25-20(27)8-5-13-26(30(3,28)29)19-7-4-6-18(14-19)21(22,23)24/h4,6-7,9-12,14,16H,5,8,13H2,1-3H3,(H,25,27)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 442.50 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methylphenyl)ethyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 99132434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).