2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C25H31ClF3N3O4S — CID 132689912

IUPAC2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C25H31ClF3N3O4S/c1-6-22(24(34)30-16(2)3)31(14-18-9-7-8-17(4)12-18)23(33)15-32(37(5,35)36)19-10-11-21(26)20(13-19)25(27,28)29/h7-13,16,22H,6,14-15H2,1-5H3,(H,30,34)
InChIKeyAWRGFXORSWFPNT-UHFFFAOYSA-N
MW562.05 g/mol
LogP4.77
Rot. Bonds10

About 2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132689912) has the molecular formula C25H31ClF3N3O4S and a molecular weight of 562.05 g/mol. Its IUPAC name is 2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132689912
Molecular FormulaC25H31ClF3N3O4S
Molecular Weight562.05 g/mol
Exact Mass561.17
IUPAC Name2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C25H31ClF3N3O4S/c1-6-22(24(34)30-16(2)3)31(14-18-9-7-8-17(4)12-18)23(33)15-32(37(5,35)36)19-10-11-21(26)20(13-19)25(27,28)29/h7-13,16,22H,6,14-15H2,1-5H3,(H,30,34)
InChIKeyAWRGFXORSWFPNT-UHFFFAOYSA-N
XLogP4.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.05
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125104818
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132696162
2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132630848
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 125070012
2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132689915
2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132685079
2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132687465
(2R)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100607272
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227466
2-[benzyl-[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226875
(2R)-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100542290
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132680371

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132689912) is 2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is AWRGFXORSWFPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N3O4S/c1-6-22(24(34)30-16(2)3)31(14-18-9-7-8-17(4)12-18)23(33)15-32(37(5,35)36)19-10-11-21(26)20(13-19)25(27,28)29/h7-13,16,22H,6,14-15H2,1-5H3,(H,30,34).
What are the key properties of 2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 562.05 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132689912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).