2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid

C25H23F3N2O4 — CID 45138921

IUPAC2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid
SMILESCOc1ncc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1ccccc1)C(C)=O
InChIInChI=1S/C25H23F3N2O4/c1-16(31)30(14-17-6-4-3-5-7-17)15-19-12-20(25(26,27)28)8-9-21(19)22-10-18(11-23(32)33)13-29-24(22)34-2/h3-10,12-13H,11,14-15H2,1-2H3,(H,32,33)
InChIKeyKWMMGLFULJDUCF-UHFFFAOYSA-N
MW472.46 g/mol
LogP4.95
Rot. Bonds8

About 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid

2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid (PubChem CID 45138921) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid
PubChem CID45138921
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid
SMILESCOc1ncc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1ccccc1)C(C)=O
InChIInChI=1S/C25H23F3N2O4/c1-16(31)30(14-17-6-4-3-5-7-17)15-19-12-20(25(26,27)28)8-9-21(19)22-10-18(11-23(32)33)13-29-24(22)34-2/h3-10,12-13H,11,14-15H2,1-2H3,(H,32,33)
InChIKeyKWMMGLFULJDUCF-UHFFFAOYSA-N
XLogP4.95
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid with MolForge

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Related Compounds

AM432 sodium
CID 50901657
2-(2''-((N-ethylcyclopropanecarboxamido)methyl)-4''-(5-fluoropyridin-2-yl)-6-methoxybiphenyl-3-yl)acetic acid
CID 53321816
Methyl [5-(6-methoxynaphthalen-2-yl)pyridin-3-yl]acetate
CID 25034349
2-[3-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-methoxy-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid
CID 57395680
3-[6-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid
CID 90644286
3-[6-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-4-methyl-3-pyridinyl]propanoic acid
CID 90644293
3-[6-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-fluoropropanoic acid
CID 90644296
3-[6-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-2-methylpropanoic acid
CID 90644297
3-[6-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-3-pyridinyl]-3-fluoropropanoic acid
CID 90644299
3-[6-[[3-(2,6-Dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid
CID 90644300
4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 162655639
4-[5-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 162655767

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid (CID 45138921) is 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid is COc1ncc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1ccccc1)C(C)=O.
What is the InChIKey of 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid?
The InChIKey is KWMMGLFULJDUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-16(31)30(14-17-6-4-3-5-7-17)15-19-12-20(25(26,27)28)8-9-21(19)22-10-18(11-23(32)33)13-29-24(22)34-2/h3-10,12-13H,11,14-15H2,1-2H3,(H,32,33).
What are the key properties of 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid?
2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid has a molecular weight of 472.46 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]acetic acid is sourced from PubChem (CID 45138921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).