7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C25H22F3N3O3 — CID 44545169

IUPAC7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESCc1cccc2c1C(C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O
InChIInChI=1S/C25H22F3N3O3/c1-16-5-4-7-20-21(16)22(31(24(20)33)14-12-18-6-2-3-13-29-18)23(32)30-15-17-8-10-19(11-9-17)34-25(26,27)28/h2-11,13,22H,12,14-15H2,1H3,(H,30,32)
InChIKeyNARGIHUYNYFIGB-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.34
Rot. Bonds7

About 7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44545169) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44545169
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESCc1cccc2c1C(C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O
InChIInChI=1S/C25H22F3N3O3/c1-16-5-4-7-20-21(16)22(31(24(20)33)14-12-18-6-2-3-13-29-18)23(32)30-15-17-8-10-19(11-9-17)34-25(26,27)28/h2-11,13,22H,12,14-15H2,1H3,(H,30,32)
InChIKeyNARGIHUYNYFIGB-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 7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44545169) is 7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is Cc1cccc2c1C(C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O.
What is the InChIKey of 7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is NARGIHUYNYFIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-16-5-4-7-20-21(16)22(31(24(20)33)14-12-18-6-2-3-13-29-18)23(32)30-15-17-8-10-19(11-9-17)34-25(26,27)28/h2-11,13,22H,12,14-15H2,1H3,(H,30,32).
What are the key properties of 7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-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 7-methyl-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44545169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).