N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

C26H32F3N3O4S — CID 132625077

IUPACN-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
SMILESCc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C26H32F3N3O4S/c1-18-8-6-9-20(14-18)16-31(19(2)25(34)30-22-11-4-5-12-22)24(33)17-32(37(3,35)36)23-13-7-10-21(15-23)26(27,28)29/h6-10,13-15,19,22H,4-5,11-12,16-17H2,1-3H3,(H,30,34)
InChIKeyZLMMWEHKXZWEGW-UHFFFAOYSA-N
MW539.62 g/mol
LogP4.26
Rot. Bonds9

About N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (PubChem CID 132625077) has the molecular formula C26H32F3N3O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
PubChem CID132625077
Molecular FormulaC26H32F3N3O4S
Molecular Weight539.62 g/mol
Exact Mass539.21
IUPAC NameN-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
SMILESCc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)c1
InChIInChI=1S/C26H32F3N3O4S/c1-18-8-6-9-20(14-18)16-31(19(2)25(34)30-22-11-4-5-12-22)24(33)17-32(37(3,35)36)23-13-7-10-21(15-23)26(27,28)29/h6-10,13-15,19,22H,4-5,11-12,16-17H2,1-3H3,(H,30,34)
InChIKeyZLMMWEHKXZWEGW-UHFFFAOYSA-N
XLogP4.26
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 125057886
N-cyclopentyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132617528
2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide
CID 132628548
2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
CID 132681953
2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132630848
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132625434
(2R)-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125080907
(2R)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125056835
N-cyclopentyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132625298
N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132627416
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132619636
N-cyclohexyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132621177

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (CID 132625077) is N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is Cc1cccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)c1.
What is the InChIKey of N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?
The InChIKey is ZLMMWEHKXZWEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O4S/c1-18-8-6-9-20(14-18)16-31(19(2)25(34)30-22-11-4-5-12-22)24(33)17-32(37(3,35)36)23-13-7-10-21(15-23)26(27,28)29/h6-10,13-15,19,22H,4-5,11-12,16-17H2,1-3H3,(H,30,34).
What are the key properties of N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide has a molecular weight of 539.62 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is sourced from PubChem (CID 132625077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).