N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide

C25H31F4N3O4S — CID 132737280

IUPACN-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C25H31F4N3O4S/c1-5-17(3)30-24(34)22(6-2)31(15-18-10-12-20(26)13-11-18)23(33)16-32(37(4,35)36)21-9-7-8-19(14-21)25(27,28)29/h7-14,17,22H,5-6,15-16H2,1-4H3,(H,30,34)
InChIKeyMZJRTTWIRNLDRO-UHFFFAOYSA-N
MW545.60 g/mol
LogP4.33
Rot. Bonds11

About N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide

N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide (PubChem CID 132737280) has the molecular formula C25H31F4N3O4S and a molecular weight of 545.60 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
PubChem CID132737280
Molecular FormulaC25H31F4N3O4S
Molecular Weight545.60 g/mol
Exact Mass545.20
IUPAC NameN-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C25H31F4N3O4S/c1-5-17(3)30-24(34)22(6-2)31(15-18-10-12-20(26)13-11-18)23(33)16-32(37(4,35)36)21-9-7-8-19(14-21)25(27,28)29/h7-14,17,22H,5-6,15-16H2,1-4H3,(H,30,34)
InChIKeyMZJRTTWIRNLDRO-UHFFFAOYSA-N
XLogP4.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132741127
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]butanamide
CID 125072369
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 132754277
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132740039
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100711193
(2S)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 125083304
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
CID 100565051
N-butan-2-yl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132745711
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 100544130
(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-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100712918
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125073287

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide (CID 132737280) is N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide?
The InChIKey is MZJRTTWIRNLDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N3O4S/c1-5-17(3)30-24(34)22(6-2)31(15-18-10-12-20(26)13-11-18)23(33)16-32(37(4,35)36)21-9-7-8-19(14-21)25(27,28)29/h7-14,17,22H,5-6,15-16H2,1-4H3,(H,30,34).
What are the key properties of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide?
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide has a molecular weight of 545.60 g/mol, XLogP of 4.33, 11 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-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide is sourced from PubChem (CID 132737280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).