2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C25H31ClF3N3O4S — CID 132689902

IUPAC2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H31ClF3N3O4S/c1-4-14-30-24(34)21(5-2)31(15-13-18-9-7-6-8-10-18)23(33)17-32(37(3,35)36)22-16-19(25(27,28)29)11-12-20(22)26/h6-12,16,21H,4-5,13-15,17H2,1-3H3,(H,30,34)
InChIKeyYKZCRTBVXPDTNM-UHFFFAOYSA-N
MW562.05 g/mol
LogP4.50
Rot. Bonds12

About 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 132689902) has the molecular formula C25H31ClF3N3O4S and a molecular weight of 562.05 g/mol. Its IUPAC name is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID132689902
Molecular FormulaC25H31ClF3N3O4S
Molecular Weight562.05 g/mol
Exact Mass561.17
IUPAC Name2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H31ClF3N3O4S/c1-4-14-30-24(34)21(5-2)31(15-13-18-9-7-6-8-10-18)23(33)17-32(37(3,35)36)22-16-19(25(27,28)29)11-12-20(22)26/h6-12,16,21H,4-5,13-15,17H2,1-3H3,(H,30,34)
InChIKeyYKZCRTBVXPDTNM-UHFFFAOYSA-N
XLogP4.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.05
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132744667
(2R)-2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100539346
2-[benzyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-ethylbutanamide
CID 132685080
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132696145
(2R)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100552935
(2R)-2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100631012
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132741098
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132639783
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132682082
N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide
CID 132741138
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635981
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635971

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 132689902) is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is YKZCRTBVXPDTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N3O4S/c1-4-14-30-24(34)21(5-2)31(15-13-18-9-7-6-8-10-18)23(33)17-32(37(3,35)36)22-16-19(25(27,28)29)11-12-20(22)26/h6-12,16,21H,4-5,13-15,17H2,1-3H3,(H,30,34).
What are the key properties of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 562.05 g/mol, XLogP of 4.50, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 132689902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).