N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide

C23H24F3N3O4 — CID 3216342

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F
InChIInChI=1S/C23H24F3N3O4/c24-23(25,26)22(31)29(13-15-6-7-18-19(12-15)33-14-32-18)20(16-8-10-27-11-9-16)21(30)28-17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-14H2,(H,28,30)
InChIKeySJPMJEFOOPSVQC-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.89
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide (PubChem CID 3216342) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide
PubChem CID3216342
Molecular FormulaC23H24F3N3O4
Molecular Weight463.46 g/mol
Exact Mass463.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F
InChIInChI=1S/C23H24F3N3O4/c24-23(25,26)22(31)29(13-15-6-7-18-19(12-15)33-14-32-18)20(16-8-10-27-11-9-16)21(30)28-17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-14H2,(H,28,30)
InChIKeySJPMJEFOOPSVQC-UHFFFAOYSA-N
XLogP3.89
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide (CID 3216342) is N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide is O=C(NC1CCCCC1)C(c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide?
The InChIKey is SJPMJEFOOPSVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c24-23(25,26)22(31)29(13-15-6-7-18-19(12-15)33-14-32-18)20(16-8-10-27-11-9-16)21(30)28-17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-14H2,(H,28,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide has a molecular weight of 463.46 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-4-ylethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 3216342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).