3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid

C30H26F3N3O5 — CID 22502194

IUPAC3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(Cc2ccccc2OC(F)(F)F)C(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H26F3N3O5/c31-30(32,33)41-26-8-4-3-7-24(26)19-36(29(40)35-25-14-13-21-5-1-2-6-23(21)17-25)18-20-9-11-22(12-10-20)28(39)34-16-15-27(37)38/h1-14,17H,15-16,18-19H2,(H,34,39)(H,35,40)(H,37,38)
InChIKeyWFMBTWHQKSGULA-UHFFFAOYSA-N
MW565.55 g/mol
LogP6.18
Rot. Bonds10

About 3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22502194) has the molecular formula C30H26F3N3O5 and a molecular weight of 565.55 g/mol. Its IUPAC name is 3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID22502194
Molecular FormulaC30H26F3N3O5
Molecular Weight565.55 g/mol
Exact Mass565.18
IUPAC Name3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN(Cc2ccccc2OC(F)(F)F)C(=O)Nc2ccc3ccccc3c2)cc1
InChIInChI=1S/C30H26F3N3O5/c31-30(32,33)41-26-8-4-3-7-24(26)19-36(29(40)35-25-14-13-21-5-1-2-6-23(21)17-25)18-20-9-11-22(12-10-20)28(39)34-16-15-27(37)38/h1-14,17H,15-16,18-19H2,(H,34,39)(H,35,40)(H,37,38)
InChIKeyWFMBTWHQKSGULA-UHFFFAOYSA-N
XLogP6.18
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[5-[[(4-butoxyphenyl)carbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
CID 22502121
3-[[4-[[[(1S)-1-cyclohexylethyl]-(naphthalen-2-ylcarbamoyl)amino]methyl]benzoyl]amino]propanoic acid
CID 59032290
3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 68908807
3-[[4-[[2,2-diphenylethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18346958
3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 23549629
3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18347005
3-[[4-[[2-(3-chlorophenyl)ethyl-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18346962
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-(trifluoromethoxy)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742160
3-[[4-[(3-methyl-4-propylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoyl]amino]propanoic acid
CID 142911032
N-methyl-4-[[methyl(naphthalen-2-ylcarbamoyl)amino]methyl]benzamide
CID 78871682
3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
2-naphthalen-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 18277342

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid (CID 22502194) is 3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN(Cc2ccccc2OC(F)(F)F)C(=O)Nc2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is WFMBTWHQKSGULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O5/c31-30(32,33)41-26-8-4-3-7-24(26)19-36(29(40)35-25-14-13-21-5-1-2-6-23(21)17-25)18-20-9-11-22(12-10-20)28(39)34-16-15-27(37)38/h1-14,17H,15-16,18-19H2,(H,34,39)(H,35,40)(H,37,38).
What are the key properties of 3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 565.55 g/mol, XLogP of 6.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[naphthalen-2-ylcarbamoyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22502194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).