3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

C30H32F3N3O5 — CID 23549629

IUPAC3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESCCCCc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C30H32F3N3O5/c1-3-4-5-21-8-15-26(20(2)18-21)36(29(40)35-24-11-13-25(14-12-24)41-30(31,32)33)19-22-6-9-23(10-7-22)28(39)34-17-16-27(37)38/h6-15,18H,3-5,16-17,19H2,1-2H3,(H,34,39)(H,35,40)(H,37,38)
InChIKeyLTWLOJFOEUIVBY-UHFFFAOYSA-N
MW571.60 g/mol
LogP6.68
Rot. Bonds12

About 3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 23549629) has the molecular formula C30H32F3N3O5 and a molecular weight of 571.60 g/mol. Its IUPAC name is 3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID23549629
Molecular FormulaC30H32F3N3O5
Molecular Weight571.60 g/mol
Exact Mass571.23
IUPAC Name3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
SMILESCCCCc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C30H32F3N3O5/c1-3-4-5-21-8-15-26(20(2)18-21)36(29(40)35-24-11-13-25(14-12-24)41-30(31,32)33)19-22-6-9-23(10-7-22)28(39)34-17-16-27(37)38/h6-15,18H,3-5,16-17,19H2,1-2H3,(H,34,39)(H,35,40)(H,37,38)
InChIKeyLTWLOJFOEUIVBY-UHFFFAOYSA-N
XLogP6.68
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid
CID 142911032
3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18347005
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid
CID 142027585
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 143297958
3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 68908807
3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851952
(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062624
3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 22502194
3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
CID 122019413

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid (CID 23549629) is 3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is CCCCc1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1.
What is the InChIKey of 3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is LTWLOJFOEUIVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O5/c1-3-4-5-21-8-15-26(20(2)18-21)36(29(40)35-24-11-13-25(14-12-24)41-30(31,32)33)19-22-6-9-23(10-7-22)28(39)34-17-16-27(37)38/h6-15,18H,3-5,16-17,19H2,1-2H3,(H,34,39)(H,35,40)(H,37,38).
What are the key properties of 3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 571.60 g/mol, XLogP of 6.68, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23549629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).