2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid

C21H19F3N2O4 — CID 164905322

IUPAC2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid
SMILESCCc1c(F)cc(F)cc1OC(C)C(=O)N(CC(=O)O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C21H19F3N2O4/c1-3-16-18(24)7-15(22)8-19(16)30-12(2)21(29)26(11-20(27)28)10-14-5-4-13(9-25)6-17(14)23/h4-8,12H,3,10-11H2,1-2H3,(H,27,28)
InChIKeyUMVYVZHKAVYMHN-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.42
Rot. Bonds8

About 2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid

2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid (PubChem CID 164905322) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid
PubChem CID164905322
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid
SMILESCCc1c(F)cc(F)cc1OC(C)C(=O)N(CC(=O)O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C21H19F3N2O4/c1-3-16-18(24)7-15(22)8-19(16)30-12(2)21(29)26(11-20(27)28)10-14-5-4-13(9-25)6-17(14)23/h4-8,12H,3,10-11H2,1-2H3,(H,27,28)
InChIKeyUMVYVZHKAVYMHN-UHFFFAOYSA-N
XLogP3.42
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid with MolForge

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Related Compounds

N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methoxypropanamide
CID 112685872
(2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide
CID 61174450
(2R)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylbutanamide
CID 79012793
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methoxypropanamide
CID 81083579
(2R)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide
CID 107568965
2-[(2-butoxy-2-oxoethyl)-[(4-cyano-2-fluorophenyl)methyl]amino]acetic acid
CID 175859507
2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79277564
5-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylhexanamide
CID 82850013
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methylpropanamide
CID 61265040
3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 119212483
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
2-[(4-cyano-2-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 60833177

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid (CID 164905322) is 2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid is CCc1c(F)cc(F)cc1OC(C)C(=O)N(CC(=O)O)Cc1ccc(C#N)cc1F.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid?
The InChIKey is UMVYVZHKAVYMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-3-16-18(24)7-15(22)8-19(16)30-12(2)21(29)26(11-20(27)28)10-14-5-4-13(9-25)6-17(14)23/h4-8,12H,3,10-11H2,1-2H3,(H,27,28).
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid?
2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid has a molecular weight of 420.39 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methyl-[2-(2-ethyl-3,5-difluorophenoxy)propanoyl]amino]acetic acid is sourced from PubChem (CID 164905322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).