N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

C24H29ClF3N3O4S — CID 133225691

IUPACN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C24H29ClF3N3O4S/c1-5-16(2)29-23(33)17(3)30(14-18-8-6-10-20(25)12-18)22(32)15-31(36(4,34)35)21-11-7-9-19(13-21)24(26,27)28/h6-13,16-17H,5,14-15H2,1-4H3,(H,29,33)
InChIKeyIDMUBEHNIXWJQU-UHFFFAOYSA-N
MW548.03 g/mol
LogP4.46
Rot. Bonds10

About N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (PubChem CID 133225691) has the molecular formula C24H29ClF3N3O4S and a molecular weight of 548.03 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
PubChem CID133225691
Molecular FormulaC24H29ClF3N3O4S
Molecular Weight548.03 g/mol
Exact Mass547.15
IUPAC NameN-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C24H29ClF3N3O4S/c1-5-16(2)29-23(33)17(3)30(14-18-8-6-10-20(25)12-18)22(32)15-31(36(4,34)35)21-11-7-9-19(13-21)24(26,27)28/h6-13,16-17H,5,14-15H2,1-4H3,(H,29,33)
InChIKeyIDMUBEHNIXWJQU-UHFFFAOYSA-N
XLogP4.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.03
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 125094247
(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
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125107941
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132741127
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 125098476
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 125112681
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100602912
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 100516960
N-butan-2-yl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133225701
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100590047
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125090954

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (CID 133225691) is N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?
The InChIKey is IDMUBEHNIXWJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N3O4S/c1-5-16(2)29-23(33)17(3)30(14-18-8-6-10-20(25)12-18)22(32)15-31(36(4,34)35)21-11-7-9-19(13-21)24(26,27)28/h6-13,16-17H,5,14-15H2,1-4H3,(H,29,33).
What are the key properties of N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide has a molecular weight of 548.03 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is sourced from PubChem (CID 133225691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).