3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid

C25H25F2NO4S — CID 143276248

IUPAC3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(OC(C)c2ccc(C(=O)NCCC(=O)O)s2)ccc1-c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C25H25F2NO4S/c1-15-14-19(8-9-20(15)17-4-6-18(7-5-17)25(3,26)27)32-16(2)21-10-11-22(33-21)24(31)28-13-12-23(29)30/h4-11,14,16H,12-13H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyPOJLMEHOTAAISL-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.18
Rot. Bonds9

About 3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 143276248) has the molecular formula C25H25F2NO4S and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID143276248
Molecular FormulaC25H25F2NO4S
Molecular Weight473.54 g/mol
Exact Mass473.15
IUPAC Name3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(OC(C)c2ccc(C(=O)NCCC(=O)O)s2)ccc1-c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C25H25F2NO4S/c1-15-14-19(8-9-20(15)17-4-6-18(7-5-17)25(3,26)27)32-16(2)21-10-11-22(33-21)24(31)28-13-12-23(29)30/h4-11,14,16H,12-13H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyPOJLMEHOTAAISL-UHFFFAOYSA-N
XLogP6.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11950353
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-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate
CID 67486822
3-[[5-[3-[4-(4-tert-butylphenyl)-3-methylphenoxy]-2,2-dimethylpropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484636
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-[4-(trifluoromethoxy)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11951258
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-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid
CID 59355960
3-[[5-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11951433
3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67485586
3-[[5-[1-[3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11951086
3-[[5-[1-(4-bromo-3,5-dimethylphenoxy)-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11950905

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid (CID 143276248) is 3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(OC(C)c2ccc(C(=O)NCCC(=O)O)s2)ccc1-c1ccc(C(C)(F)F)cc1.
What is the InChIKey of 3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is POJLMEHOTAAISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO4S/c1-15-14-19(8-9-20(15)17-4-6-18(7-5-17)25(3,26)27)32-16(2)21-10-11-22(33-21)24(31)28-13-12-23(29)30/h4-11,14,16H,12-13H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 473.54 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[4-[4-(1,1-difluoroethyl)phenyl]-3-methylphenoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143276248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).