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

C25H31ClF3N3O4S — CID 132741098

IUPAC2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H31ClF3N3O4S/c1-17(2)15-30-24(34)18(3)31(13-12-19-8-6-5-7-9-19)23(33)16-32(37(4,35)36)22-14-20(25(27,28)29)10-11-21(22)26/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,30,34)
InChIKeyBYRZTYVOYISZJI-UHFFFAOYSA-N
MW562.05 g/mol
LogP4.36
Rot. Bonds11

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

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide (PubChem CID 132741098) 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-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
PubChem CID132741098
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-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C25H31ClF3N3O4S/c1-17(2)15-30-24(34)18(3)31(13-12-19-8-6-5-7-9-19)23(33)16-32(37(4,35)36)22-14-20(25(27,28)29)10-11-21(22)26/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,30,34)
InChIKeyBYRZTYVOYISZJI-UHFFFAOYSA-N
XLogP4.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.05
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132744667
N-tert-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide
CID 132741138
(2S)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100518862
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132689902
2-[(3-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211394
(2R)-2-[(3-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100727518
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132741102
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132745129
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232655
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172700
2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173377
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132749423

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide (CID 132741098) is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)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-(2-methylpropyl)propanamide?
The InChIKey is BYRZTYVOYISZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N3O4S/c1-17(2)15-30-24(34)18(3)31(13-12-19-8-6-5-7-9-19)23(33)16-32(37(4,35)36)22-14-20(25(27,28)29)10-11-21(22)26/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H,30,34).
What are the key properties of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide?
2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide has a molecular weight of 562.05 g/mol, XLogP of 4.36, 11 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-(2-methylpropyl)propanamide is sourced from PubChem (CID 132741098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).