3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid

C26H26F3N3O4 — CID 72954675

IUPAC3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
SMILESCOc1nc(C(C)=NOCc2ccc(-c3ccccc3)c(C(F)(F)F)c2)ccc1CNCCC(=O)O
InChIInChI=1S/C26H26F3N3O4/c1-17(23-11-9-20(25(31-23)35-2)15-30-13-12-24(33)34)32-36-16-18-8-10-21(19-6-4-3-5-7-19)22(14-18)26(27,28)29/h3-11,14,30H,12-13,15-16H2,1-2H3,(H,33,34)
InChIKeyVGSGLNHGSGLSRK-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.28
Rot. Bonds11

About 3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid

3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid (PubChem CID 72954675) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
PubChem CID72954675
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Name3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid
SMILESCOc1nc(C(C)=NOCc2ccc(-c3ccccc3)c(C(F)(F)F)c2)ccc1CNCCC(=O)O
InChIInChI=1S/C26H26F3N3O4/c1-17(23-11-9-20(25(31-23)35-2)15-30-13-12-24(33)34)32-36-16-18-8-10-21(19-6-4-3-5-7-19)22(14-18)26(27,28)29/h3-11,14,30H,12-13,15-16H2,1-2H3,(H,33,34)
InChIKeyVGSGLNHGSGLSRK-UHFFFAOYSA-N
XLogP5.28
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid?
The IUPAC name of 3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid (CID 72954675) is 3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid is COc1nc(C(C)=NOCc2ccc(-c3ccccc3)c(C(F)(F)F)c2)ccc1CNCCC(=O)O.
What is the InChIKey of 3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid?
The InChIKey is VGSGLNHGSGLSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-17(23-11-9-20(25(31-23)35-2)15-30-13-12-24(33)34)32-36-16-18-8-10-21(19-6-4-3-5-7-19)22(14-18)26(27,28)29/h3-11,14,30H,12-13,15-16H2,1-2H3,(H,33,34).
What are the key properties of 3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid?
3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid has a molecular weight of 501.51 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-6-[C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-3-pyridinyl]methylamino]propanoic acid is sourced from PubChem (CID 72954675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).