2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide

C25H29ClF3N3O4S — CID 132628548

IUPAC2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C25H29ClF3N3O4S/c1-17(24(34)30-21-7-3-4-8-21)31(15-18-10-12-20(26)13-11-18)23(33)16-32(37(2,35)36)22-9-5-6-19(14-22)25(27,28)29/h5-6,9-14,17,21H,3-4,7-8,15-16H2,1-2H3,(H,30,34)
InChIKeyZFTCDHKUMAGRIL-UHFFFAOYSA-N
MW560.04 g/mol
LogP4.60
Rot. Bonds9

About 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide

2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 132628548) has the molecular formula C25H29ClF3N3O4S and a molecular weight of 560.04 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide
PubChem CID132628548
Molecular FormulaC25H29ClF3N3O4S
Molecular Weight560.04 g/mol
Exact Mass559.15
IUPAC Name2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C25H29ClF3N3O4S/c1-17(24(34)30-21-7-3-4-8-21)31(15-18-10-12-20(26)13-11-18)23(33)16-32(37(2,35)36)22-9-5-6-19(14-22)25(27,28)29/h5-6,9-14,17,21H,3-4,7-8,15-16H2,1-2H3,(H,30,34)
InChIKeyZFTCDHKUMAGRIL-UHFFFAOYSA-N
XLogP4.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.04
LogP ≤ 54.60
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
2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248303
2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide
CID 132641640
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 132625077
(2R)-2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125056704
2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132625534
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132626573
N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132627416
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 100565051
(2R)-2-[(4-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide
CID 100561803
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196220
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132628668

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide (CID 132628548) is 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is ZFTCDHKUMAGRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N3O4S/c1-17(24(34)30-21-7-3-4-8-21)31(15-18-10-12-20(26)13-11-18)23(33)16-32(37(2,35)36)22-9-5-6-19(14-22)25(27,28)29/h5-6,9-14,17,21H,3-4,7-8,15-16H2,1-2H3,(H,30,34).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide?
2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 560.04 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132628548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).