(2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide

C27H27ClF3N3O4S — CID 100694828

IUPAC(2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C27H27ClF3N3O4S/c1-32-26(36)24(15-19-9-4-3-5-10-19)33(17-20-11-6-7-14-23(20)28)25(35)18-34(39(2,37)38)22-13-8-12-21(16-22)27(29,30)31/h3-14,16,24H,15,17-18H2,1-2H3,(H,32,36)/t24-/m1/s1
InChIKeyQSAUXQXULRJSPM-XMMPIXPASA-N
MW582.04 g/mol
LogP4.51
Rot. Bonds10

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

(2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100694828) has the molecular formula C27H27ClF3N3O4S and a molecular weight of 582.04 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100694828
Molecular FormulaC27H27ClF3N3O4S
Molecular Weight582.04 g/mol
Exact Mass581.14
IUPAC Name(2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C27H27ClF3N3O4S/c1-32-26(36)24(15-19-9-4-3-5-10-19)33(17-20-11-6-7-14-23(20)28)25(35)18-34(39(2,37)38)22-13-8-12-21(16-22)27(29,30)31/h3-14,16,24H,15,17-18H2,1-2H3,(H,32,36)/t24-/m1/s1
InChIKeyQSAUXQXULRJSPM-XMMPIXPASA-N
XLogP4.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.04
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100694545
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132645900
2-[(2,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255655
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100542124
(2S)-2-[(2-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100694861
(2R)-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100694435
N-[(2,6-dichlorophenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 132642637
2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132646660
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
CID 133261063
(2S)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100566412
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132645902
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100693292

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100694828) is (2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is QSAUXQXULRJSPM-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27ClF3N3O4S/c1-32-26(36)24(15-19-9-4-3-5-10-19)33(17-20-11-6-7-14-23(20)28)25(35)18-34(39(2,37)38)22-13-8-12-21(16-22)27(29,30)31/h3-14,16,24H,15,17-18H2,1-2H3,(H,32,36)/t24-/m1/s1.
What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 582.04 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100694828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).