2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C25H22F3N3O3 — CID 44545289

IUPAC2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESCc1cccc(CCN2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C25H22F3N3O3/c1-16-5-4-6-18(30-16)13-14-31-22(20-7-2-3-8-21(20)24(31)33)23(32)29-15-17-9-11-19(12-10-17)34-25(26,27)28/h2-12,22H,13-15H2,1H3,(H,29,32)
InChIKeyFNGXQPVWYXMHOW-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.34
Rot. Bonds7

About 2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44545289) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44545289
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESCc1cccc(CCN2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C25H22F3N3O3/c1-16-5-4-6-18(30-16)13-14-31-22(20-7-2-3-8-21(20)24(31)33)23(32)29-15-17-9-11-19(12-10-17)34-25(26,27)28/h2-12,22H,13-15H2,1H3,(H,29,32)
InChIKeyFNGXQPVWYXMHOW-UHFFFAOYSA-N
XLogP4.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44545289) is 2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is Cc1cccc(CCN2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is FNGXQPVWYXMHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-16-5-4-6-18(30-16)13-14-31-22(20-7-2-3-8-21(20)24(31)33)23(32)29-15-17-9-11-19(12-10-17)34-25(26,27)28/h2-12,22H,13-15H2,1H3,(H,29,32).
What are the key properties of 2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methyl-2-pyridinyl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44545289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).