3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid

C25H24F3NO4S — CID 11950012

IUPAC3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)C(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C25H24F3NO4S/c1-15(2)23(20-11-12-21(34-20)24(32)29-14-13-22(30)31)33-19-9-5-17(6-10-19)16-3-7-18(8-4-16)25(26,27)28/h3-12,15,23H,13-14H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyDLVHUQZTBDEKPB-UHFFFAOYSA-N
MW491.53 g/mol
LogP6.41
Rot. Bonds9

About 3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 11950012) has the molecular formula C25H24F3NO4S and a molecular weight of 491.53 g/mol. Its IUPAC name is 3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID11950012
Molecular FormulaC25H24F3NO4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)C(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C25H24F3NO4S/c1-15(2)23(20-11-12-21(34-20)24(32)29-14-13-22(30)31)33-19-9-5-17(6-10-19)16-3-7-18(8-4-16)25(26,27)28/h3-12,15,23H,13-14H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyDLVHUQZTBDEKPB-UHFFFAOYSA-N
XLogP6.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid (CID 11950012) is 3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid is CC(C)C(Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is DLVHUQZTBDEKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4S/c1-15(2)23(20-11-12-21(34-20)24(32)29-14-13-22(30)31)33-19-9-5-17(6-10-19)16-3-7-18(8-4-16)25(26,27)28/h3-12,15,23H,13-14H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 491.53 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11950012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).