[6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid

C26H35F3N2O5 — CID 166326840

IUPAC[6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)C(c1ccc(COC(=O)c2ccc(CN3CCCCC3)o2)cn1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N2O3.C2HF3O2/c1-17(2)23(18(3)4)21-10-8-19(14-25-21)16-28-24(27)22-11-9-20(29-22)15-26-12-6-5-7-13-26;3-2(4,5)1(6)7/h8-11,14,17-18,23H,5-7,12-13,15-16H2,1-4H3;(H,6,7)
InChIKeyYGAGGTNCTAWJST-UHFFFAOYSA-N
MW512.57 g/mol
LogP6.05
Rot. Bonds8

About [6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid

[6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 166326840) has the molecular formula C26H35F3N2O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is [6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID166326840
Molecular FormulaC26H35F3N2O5
Molecular Weight512.57 g/mol
Exact Mass512.25
IUPAC Name[6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)C(c1ccc(COC(=O)c2ccc(CN3CCCCC3)o2)cn1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N2O3.C2HF3O2/c1-17(2)23(18(3)4)21-10-8-19(14-25-21)16-28-24(27)22-11-9-20(29-22)15-26-12-6-5-7-13-26;3-2(4,5)1(6)7/h8-11,14,17-18,23H,5-7,12-13,15-16H2,1-4H3;(H,6,7)
InChIKeyYGAGGTNCTAWJST-UHFFFAOYSA-N
XLogP6.05
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid (CID 166326840) is [6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid is CC(C)C(c1ccc(COC(=O)c2ccc(CN3CCCCC3)o2)cn1)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of [6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is YGAGGTNCTAWJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3.C2HF3O2/c1-17(2)23(18(3)4)21-10-8-19(14-25-21)16-28-24(27)22-11-9-20(29-22)15-26-12-6-5-7-13-26;3-2(4,5)1(6)7/h8-11,14,17-18,23H,5-7,12-13,15-16H2,1-4H3;(H,6,7).
What are the key properties of [6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid?
[6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 512.57 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,4-dimethylpentan-3-yl)-3-pyridinyl]methyl 5-(piperidin-1-ylmethyl)furan-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166326840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).