4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid

C29H29F3N2O6 — CID 3054592

IUPAC4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid
SMILESCOc1ccc(N(CCCC(=O)O)C(=O)C(C)N(C(=O)c2cccc(C(F)(F)F)c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H29F3N2O6/c1-19(27(37)33(17-5-8-26(35)36)22-9-13-24(39-2)14-10-22)34(23-11-15-25(40-3)16-12-23)28(38)20-6-4-7-21(18-20)29(30,31)32/h4,6-7,9-16,18-19H,5,8,17H2,1-3H3,(H,35,36)
InChIKeyWTPSQLNYFAAEEY-UHFFFAOYSA-N
MW558.55 g/mol
LogP5.66
Rot. Bonds11

About 4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid

4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid (PubChem CID 3054592) has the molecular formula C29H29F3N2O6 and a molecular weight of 558.55 g/mol. Its IUPAC name is 4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid.

Molecular Properties

Compound Name4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid
PubChem CID3054592
Molecular FormulaC29H29F3N2O6
Molecular Weight558.55 g/mol
Exact Mass558.20
IUPAC Name4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid
SMILESCOc1ccc(N(CCCC(=O)O)C(=O)C(C)N(C(=O)c2cccc(C(F)(F)F)c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H29F3N2O6/c1-19(27(37)33(17-5-8-26(35)36)22-9-13-24(39-2)14-10-22)34(23-11-15-25(40-3)16-12-23)28(38)20-6-4-7-21(18-20)29(30,31)32/h4,6-7,9-16,18-19H,5,8,17H2,1-3H3,(H,35,36)
InChIKeyWTPSQLNYFAAEEY-UHFFFAOYSA-N
XLogP5.66
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid?
The IUPAC name of 4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid (CID 3054592) is 4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid.
What is the SMILES notation for 4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid?
The canonical SMILES for 4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid is COc1ccc(N(CCCC(=O)O)C(=O)C(C)N(C(=O)c2cccc(C(F)(F)F)c2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid?
The InChIKey is WTPSQLNYFAAEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O6/c1-19(27(37)33(17-5-8-26(35)36)22-9-13-24(39-2)14-10-22)34(23-11-15-25(40-3)16-12-23)28(38)20-6-4-7-21(18-20)29(30,31)32/h4,6-7,9-16,18-19H,5,8,17H2,1-3H3,(H,35,36).
What are the key properties of 4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid?
4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid has a molecular weight of 558.55 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-N-[2-(4-methoxy-N-[3-(trifluoromethyl)benzoyl]anilino)propanoyl]anilino]butanoic acid is sourced from PubChem (CID 3054592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).