(2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide

C21H23BrF3N3O4S — CID 100649190

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C21H23BrF3N3O4S/c1-14(20(30)26-2)27(12-15-7-9-17(22)10-8-15)19(29)13-28(33(3,31)32)18-6-4-5-16(11-18)21(23,24)25/h4-11,14H,12-13H2,1-3H3,(H,26,30)/t14-/m1/s1
InChIKeyGIJHFLJESSLZNF-CQSZACIVSA-N
MW550.40 g/mol
LogP3.40
Rot. Bonds8

About (2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide (PubChem CID 100649190) has the molecular formula C21H23BrF3N3O4S and a molecular weight of 550.40 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide
PubChem CID100649190
Molecular FormulaC21H23BrF3N3O4S
Molecular Weight550.40 g/mol
Exact Mass549.05
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C21H23BrF3N3O4S/c1-14(20(30)26-2)27(12-15-7-9-17(22)10-8-15)19(29)13-28(33(3,31)32)18-6-4-5-16(11-18)21(23,24)25/h4-11,14H,12-13H2,1-3H3,(H,26,30)/t14-/m1/s1
InChIKeyGIJHFLJESSLZNF-CQSZACIVSA-N
XLogP3.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132619424
2-[(3-methoxyphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide
CID 132680035
(2R)-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 100686221
2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257737
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 132732946
(2S)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100562174
N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 132681967
2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylpropanamide
CID 132729137
N-benzyl-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100567212
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132620688
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 100544140
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 100544130

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide (CID 100649190) is (2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide?
The InChIKey is GIJHFLJESSLZNF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23BrF3N3O4S/c1-14(20(30)26-2)27(12-15-7-9-17(22)10-8-15)19(29)13-28(33(3,31)32)18-6-4-5-16(11-18)21(23,24)25/h4-11,14H,12-13H2,1-3H3,(H,26,30)/t14-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide has a molecular weight of 550.40 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100649190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).