3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid

C27H26F3NO4 — CID 143058784

IUPAC3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(Oc2cc(F)cc(CNC(=O)c3ccc(C(F)F)cc3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C27H26F3NO4/c1-3-18-13-22(7-4-19(18)6-9-25(32)33)35-23-12-17(11-21(28)14-23)15-31-27(34)24-8-5-20(26(29)30)10-16(24)2/h4-5,7-8,10-14,26H,3,6,9,15H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyXHYPKVSQFFIXEX-UHFFFAOYSA-N
MW485.50 g/mol
LogP6.37
Rot. Bonds10

About 3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid

3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid (PubChem CID 143058784) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
PubChem CID143058784
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(Oc2cc(F)cc(CNC(=O)c3ccc(C(F)F)cc3C)c2)ccc1CCC(=O)O
InChIInChI=1S/C27H26F3NO4/c1-3-18-13-22(7-4-19(18)6-9-25(32)33)35-23-12-17(11-21(28)14-23)15-31-27(34)24-8-5-20(26(29)30)10-16(24)2/h4-5,7-8,10-14,26H,3,6,9,15H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyXHYPKVSQFFIXEX-UHFFFAOYSA-N
XLogP6.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid
CID 58853748
3-[4-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-5-methylphenoxy]-2-methylphenyl]propanoic acid
CID 58853599
3-[4-[3-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 11477172
3-[4-[3-[(1S)-1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 58853803
3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
CID 58853595
3-[4-[3-[[(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 58853701
3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 69115015
3-[2-ethyl-4-[3-fluoro-5-[1-[[(2Z,5E)-6-fluoro-3-methyl-4-methylidene-2-[methyl(prop-2-enyl)amino]hepta-2,5-dienoyl]amino]ethyl]phenoxy]phenyl]propanoic acid
CID 143058694
3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 143058657
3-[4-[3-[[[2-methoxy-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]-2-methylphenyl]propanoic acid
CID 58853614
3-[4-[3-[[[4-[(E)-2-chloroethenyl]-1,3-dimethyl-5-[(Z)-prop-1-enyl]pyrrole-2-carbonyl]amino]methyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 143058754
3-[4-[3-[1-[(5-chloro-1,3-dimethylindole-2-carbonyl)amino]ethyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid;ethane
CID 143058664

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid (CID 143058784) is 3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid is CCc1cc(Oc2cc(F)cc(CNC(=O)c3ccc(C(F)F)cc3C)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid?
The InChIKey is XHYPKVSQFFIXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-3-18-13-22(7-4-19(18)6-9-25(32)33)35-23-12-17(11-21(28)14-23)15-31-27(34)24-8-5-20(26(29)30)10-16(24)2/h4-5,7-8,10-14,26H,3,6,9,15H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid?
3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid has a molecular weight of 485.50 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid is sourced from PubChem (CID 143058784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).