2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid

C22H19ClF2N2O3 — CID 68653393

IUPAC2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1
InChIInChI=1S/C22H19ClF2N2O3/c1-27(13-21(28)29)20-8-6-15(12-26-20)9-14-5-7-19(30-22(24)25)18(10-14)16-3-2-4-17(23)11-16/h2-8,10-12,22H,9,13H2,1H3,(H,28,29)
InChIKeyOIWTVGNFIQQAQO-UHFFFAOYSA-N
MW432.85 g/mol
LogP5.11
Rot. Bonds8

About 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid

2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid (PubChem CID 68653393) has the molecular formula C22H19ClF2N2O3 and a molecular weight of 432.85 g/mol. Its IUPAC name is 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid
PubChem CID68653393
Molecular FormulaC22H19ClF2N2O3
Molecular Weight432.85 g/mol
Exact Mass432.11
IUPAC Name2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1
InChIInChI=1S/C22H19ClF2N2O3/c1-27(13-21(28)29)20-8-6-15(12-26-20)9-14-5-7-19(30-22(24)25)18(10-14)16-3-2-4-17(23)11-16/h2-8,10-12,22H,9,13H2,1H3,(H,28,29)
InChIKeyOIWTVGNFIQQAQO-UHFFFAOYSA-N
XLogP5.11
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.85
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid (CID 68653393) is 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid is CN(CC(=O)O)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.
What is the InChIKey of 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid?
The InChIKey is OIWTVGNFIQQAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2O3/c1-27(13-21(28)29)20-8-6-15(12-26-20)9-14-5-7-19(30-22(24)25)18(10-14)16-3-2-4-17(23)11-16/h2-8,10-12,22H,9,13H2,1H3,(H,28,29).
What are the key properties of 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid?
2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid has a molecular weight of 432.85 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]acetic acid is sourced from PubChem (CID 68653393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).