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

C26H26F3NO4S — CID 11950353

IUPAC3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C26H26F3NO4S/c1-3-4-21(22-11-12-23(35-22)25(33)30-14-13-24(31)32)34-19-9-10-20(16(2)15-19)17-5-7-18(8-6-17)26(27,28)29/h5-12,15,21H,3-4,13-14H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyLGFFDPUDZVSFPG-UHFFFAOYSA-N
MW505.56 g/mol
LogP6.87
Rot. Bonds10

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

3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 11950353) has the molecular formula C26H26F3NO4S and a molecular weight of 505.56 g/mol. Its IUPAC name is 3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID11950353
Molecular FormulaC26H26F3NO4S
Molecular Weight505.56 g/mol
Exact Mass505.15
IUPAC Name3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C26H26F3NO4S/c1-3-4-21(22-11-12-23(35-22)25(33)30-14-13-24(31)32)34-19-9-10-20(16(2)15-19)17-5-7-18(8-6-17)26(27,28)29/h5-12,15,21H,3-4,13-14H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyLGFFDPUDZVSFPG-UHFFFAOYSA-N
XLogP6.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 59355922
3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276248
methyl 3-[[5-[(1R)-2-methyl-1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]thiophene-2-carbonyl]amino]propanoate
CID 67487017
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoate
CID 59356019
methyl 3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butyl]thiophene-2-carbonyl]amino]propanoate
CID 59355991
3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67485586
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate
CID 67484996
3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11951258
3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276155
3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11951086
3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 87417757
3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484636

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid (CID 11950353) is 3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid is CCCC(Oc1ccc(-c2ccc(C(F)(F)F)cc2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is LGFFDPUDZVSFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO4S/c1-3-4-21(22-11-12-23(35-22)25(33)30-14-13-24(31)32)34-19-9-10-20(16(2)15-19)17-5-7-18(8-6-17)26(27,28)29/h5-12,15,21H,3-4,13-14H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 505.56 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11950353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).