2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid

C23H26F3NO4 — CID 24890685

IUPAC2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid
SMILESCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO4/c1-3-11-31-20-10-5-15(12-16(4-2)22(29)30)13-18(20)14-27-21(28)17-6-8-19(9-7-17)23(24,25)26/h5-10,13,16H,3-4,11-12,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyPBGXLTDXYAQRQY-UHFFFAOYSA-N
MW437.46 g/mol
LogP5.08
Rot. Bonds10

About 2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid

2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid (PubChem CID 24890685) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid
PubChem CID24890685
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid
SMILESCCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO4/c1-3-11-31-20-10-5-15(12-16(4-2)22(29)30)13-18(20)14-27-21(28)17-6-8-19(9-7-17)23(24,25)26/h5-10,13,16H,3-4,11-12,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyPBGXLTDXYAQRQY-UHFFFAOYSA-N
XLogP5.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid (CID 24890685) is 2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid is CCCOc1ccc(CC(CC)C(=O)O)cc1CNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
The InChIKey is PBGXLTDXYAQRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4/c1-3-11-31-20-10-5-15(12-16(4-2)22(29)30)13-18(20)14-27-21(28)17-6-8-19(9-7-17)23(24,25)26/h5-10,13,16H,3-4,11-12,14H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid?
2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid has a molecular weight of 437.46 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-propoxy-3-[[[4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 24890685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).