2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid

C32H35F3N2O4 — CID 69289599

IUPAC2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCNC(=O)c1cccc(-c2ccc(CC(NC(=O)C(=O)O)c3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C32H35F3N2O4/c1-2-3-4-5-6-7-19-36-29(38)26-10-8-9-25(21-26)23-13-11-22(12-14-23)20-28(37-30(39)31(40)41)24-15-17-27(18-16-24)32(33,34)35/h8-18,21,28H,2-7,19-20H2,1H3,(H,36,38)(H,37,39)(H,40,41)
InChIKeyAMSGOPDRLQJGDB-UHFFFAOYSA-N
MW568.64 g/mol
LogP6.95
Rot. Bonds13

About 2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid

2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid (PubChem CID 69289599) has the molecular formula C32H35F3N2O4 and a molecular weight of 568.64 g/mol. Its IUPAC name is 2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
PubChem CID69289599
Molecular FormulaC32H35F3N2O4
Molecular Weight568.64 g/mol
Exact Mass568.25
IUPAC Name2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCNC(=O)c1cccc(-c2ccc(CC(NC(=O)C(=O)O)c3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C32H35F3N2O4/c1-2-3-4-5-6-7-19-36-29(38)26-10-8-9-25(21-26)23-13-11-22(12-14-23)20-28(37-30(39)31(40)41)24-15-17-27(18-16-24)32(33,34)35/h8-18,21,28H,2-7,19-20H2,1H3,(H,36,38)(H,37,39)(H,40,41)
InChIKeyAMSGOPDRLQJGDB-UHFFFAOYSA-N
XLogP6.95
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
CID 67186704
2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 154454031
4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide
CID 173223113
2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid
CID 67189051
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212
[4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium
CID 173223124
3-fluoro-N-octadecylbenzamide
CID 91711883
2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid
CID 67187288
N-butyl-4-phenylbenzamide
CID 3637649
3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 11692223
2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid
CID 67190618
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid (CID 69289599) is 2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid is CCCCCCCCNC(=O)c1cccc(-c2ccc(CC(NC(=O)C(=O)O)c3ccc(C(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid?
The InChIKey is AMSGOPDRLQJGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2O4/c1-2-3-4-5-6-7-19-36-29(38)26-10-8-9-25(21-26)23-13-11-22(12-14-23)20-28(37-30(39)31(40)41)24-15-17-27(18-16-24)32(33,34)35/h8-18,21,28H,2-7,19-20H2,1H3,(H,36,38)(H,37,39)(H,40,41).
What are the key properties of 2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid?
2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid has a molecular weight of 568.64 g/mol, XLogP of 6.95, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[3-(octylcarbamoyl)phenyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 69289599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).