3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid

C26H30F3N3O4 — CID 72794248

IUPAC3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2c(n1)OCCC2=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H30F3N3O4/c27-26(28,29)22-14-17(6-8-20(22)18-4-2-1-3-5-18)16-36-32-23-11-13-35-25-21(23)9-7-19(31-25)15-30-12-10-24(33)34/h6-9,14,18,30H,1-5,10-13,15-16H2,(H,33,34)
InChIKeyOMSPLLHUZVKXOJ-UHFFFAOYSA-N
MW505.54 g/mol
LogP5.42
Rot. Bonds9

About 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid

3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid (PubChem CID 72794248) has the molecular formula C26H30F3N3O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid
PubChem CID72794248
Molecular FormulaC26H30F3N3O4
Molecular Weight505.54 g/mol
Exact Mass505.22
IUPAC Name3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc2c(n1)OCCC2=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C26H30F3N3O4/c27-26(28,29)22-14-17(6-8-20(22)18-4-2-1-3-5-18)16-36-32-23-11-13-35-25-21(23)9-7-19(31-25)15-30-12-10-24(33)34/h6-9,14,18,30H,1-5,10-13,15-16H2,(H,33,34)
InChIKeyOMSPLLHUZVKXOJ-UHFFFAOYSA-N
XLogP5.42
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 55.42
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-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid (CID 72794248) is 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid is O=C(O)CCNCc1ccc2c(n1)OCCC2=NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid?
The InChIKey is OMSPLLHUZVKXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4/c27-26(28,29)22-14-17(6-8-20(22)18-4-2-1-3-5-18)16-36-32-23-11-13-35-25-21(23)9-7-19(31-25)15-30-12-10-24(33)34/h6-9,14,18,30H,1-5,10-13,15-16H2,(H,33,34).
What are the key properties of 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid?
3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid has a molecular weight of 505.54 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-2,3-dihydropyrano[2,3-b]pyridin-7-yl]methylamino]propanoic acid is sourced from PubChem (CID 72794248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).