4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid

C27H27F3N2O4 — CID 14695040

IUPAC4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid
SMILESCc1c(NCc2ccc(C(F)(F)F)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C
InChIInChI=1S/C27H27F3N2O4/c1-17-18(2)22(31-16-19-9-11-20(12-10-19)27(28,29)30)14-13-21(17)26(35)32-23-6-3-4-7-24(23)36-15-5-8-25(33)34/h3-4,6-7,9-14,31H,5,8,15-16H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyQVWLDVIHWPLDQZ-UHFFFAOYSA-N
MW500.52 g/mol
LogP6.43
Rot. Bonds10

About 4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid

4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid (PubChem CID 14695040) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid
PubChem CID14695040
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid
SMILESCc1c(NCc2ccc(C(F)(F)F)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C
InChIInChI=1S/C27H27F3N2O4/c1-17-18(2)22(31-16-19-9-11-20(12-10-19)27(28,29)30)14-13-21(17)26(35)32-23-6-3-4-7-24(23)36-15-5-8-25(33)34/h3-4,6-7,9-14,31H,5,8,15-16H2,1-2H3,(H,32,35)(H,33,34)
InChIKeyQVWLDVIHWPLDQZ-UHFFFAOYSA-N
XLogP6.43
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid (CID 14695040) is 4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid is Cc1c(NCc2ccc(C(F)(F)F)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C.
What is the InChIKey of 4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid?
The InChIKey is QVWLDVIHWPLDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-17-18(2)22(31-16-19-9-11-20(12-10-19)27(28,29)30)14-13-21(17)26(35)32-23-6-3-4-7-24(23)36-15-5-8-25(33)34/h3-4,6-7,9-14,31H,5,8,15-16H2,1-2H3,(H,32,35)(H,33,34).
What are the key properties of 4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid?
4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid has a molecular weight of 500.52 g/mol, XLogP of 6.43, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2,3-dimethyl-4-[[4-(trifluoromethyl)phenyl]methylamino]benzoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 14695040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).