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

C23H21ClF2N2O3 — CID 68653690

IUPAC2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1
InChIInChI=1S/C23H21ClF2N2O3/c1-14(22(29)30)28(2)21-9-7-16(13-27-21)10-15-6-8-20(31-23(25)26)19(11-15)17-4-3-5-18(24)12-17/h3-9,11-14,23H,10H2,1-2H3,(H,29,30)
InChIKeyNBHPAXJKNVAROR-UHFFFAOYSA-N
MW446.88 g/mol
LogP5.50
Rot. Bonds8

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

2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]propanoic acid (PubChem CID 68653690) has the molecular formula C23H21ClF2N2O3 and a molecular weight of 446.88 g/mol. Its IUPAC name is 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]propanoic acid
PubChem CID68653690
Molecular FormulaC23H21ClF2N2O3
Molecular Weight446.88 g/mol
Exact Mass446.12
IUPAC Name2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1
InChIInChI=1S/C23H21ClF2N2O3/c1-14(22(29)30)28(2)21-9-7-16(13-27-21)10-15-6-8-20(31-23(25)26)19(11-15)17-4-3-5-18(24)12-17/h3-9,11-14,23H,10H2,1-2H3,(H,29,30)
InChIKeyNBHPAXJKNVAROR-UHFFFAOYSA-N
XLogP5.50
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.88
LogP ≤ 55.50
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]propanoic acid?
The IUPAC name of 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]propanoic acid (CID 68653690) is 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)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]propanoic acid?
The InChIKey is NBHPAXJKNVAROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N2O3/c1-14(22(29)30)28(2)21-9-7-16(13-27-21)10-15-6-8-20(31-23(25)26)19(11-15)17-4-3-5-18(24)12-17/h3-9,11-14,23H,10H2,1-2H3,(H,29,30).
What are the key properties of 2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]propanoic acid?
2-[[5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-pyridinyl]-methylamino]propanoic acid has a molecular weight of 446.88 g/mol, XLogP of 5.50, 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]propanoic acid is sourced from PubChem (CID 68653690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).