N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide

C26H21F3N2O4 — CID 58346995

IUPACN-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1)C(F)(F)F
InChIInChI=1S/C26H21F3N2O4/c27-26(28,29)24(33)30-14-16-4-6-17(7-5-16)20-3-1-2-19(31-20)13-23(32)25(10-11-25)18-8-9-21-22(12-18)35-15-34-21/h1-9,12H,10-11,13-15H2,(H,30,33)
InChIKeyXMMWGHLZMSJUEM-UHFFFAOYSA-N
MW482.46 g/mol
LogP4.50
Rot. Bonds7

About N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide

N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 58346995) has the molecular formula C26H21F3N2O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide
PubChem CID58346995
Molecular FormulaC26H21F3N2O4
Molecular Weight482.46 g/mol
Exact Mass482.15
IUPAC NameN-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1)C(F)(F)F
InChIInChI=1S/C26H21F3N2O4/c27-26(28,29)24(33)30-14-16-4-6-17(7-5-16)20-3-1-2-19(31-20)13-23(32)25(10-11-25)18-8-9-21-22(12-18)35-15-34-21/h1-9,12H,10-11,13-15H2,(H,30,33)
InChIKeyXMMWGHLZMSJUEM-UHFFFAOYSA-N
XLogP4.50
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide (CID 58346995) is N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide is O=C(NCc1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1)C(F)(F)F.
What is the InChIKey of N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is XMMWGHLZMSJUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4/c27-26(28,29)24(33)30-14-16-4-6-17(7-5-16)20-3-1-2-19(31-20)13-23(32)25(10-11-25)18-8-9-21-22(12-18)35-15-34-21/h1-9,12H,10-11,13-15H2,(H,30,33).
What are the key properties of N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide?
N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 482.46 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]phenyl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58346995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).