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

C24H19F4N3O3 — CID 44545403

IUPAC7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2c(F)cccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C24H19F4N3O3/c25-19-6-3-5-18-20(19)21(31(23(18)33)13-11-16-4-1-2-12-29-16)22(32)30-14-15-7-9-17(10-8-15)34-24(26,27)28/h1-10,12,21H,11,13-14H2,(H,30,32)
InChIKeyGRXUKFHZQDPFAI-UHFFFAOYSA-N
MW473.43 g/mol
LogP4.18
Rot. Bonds7

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

7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44545403) has the molecular formula C24H19F4N3O3 and a molecular weight of 473.43 g/mol. Its IUPAC name is 7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44545403
Molecular FormulaC24H19F4N3O3
Molecular Weight473.43 g/mol
Exact Mass473.14
IUPAC Name7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2c(F)cccc2C(=O)N1CCc1ccccn1
InChIInChI=1S/C24H19F4N3O3/c25-19-6-3-5-18-20(19)21(31(23(18)33)13-11-16-4-1-2-12-29-16)22(32)30-14-15-7-9-17(10-8-15)34-24(26,27)28/h1-10,12,21H,11,13-14H2,(H,30,32)
InChIKeyGRXUKFHZQDPFAI-UHFFFAOYSA-N
XLogP4.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44545403) is 7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2c(F)cccc2C(=O)N1CCc1ccccn1.
What is the InChIKey of 7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is GRXUKFHZQDPFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O3/c25-19-6-3-5-18-20(19)21(31(23(18)33)13-11-16-4-1-2-12-29-16)22(32)30-14-15-7-9-17(10-8-15)34-24(26,27)28/h1-10,12,21H,11,13-14H2,(H,30,32).
What are the key properties of 7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 473.43 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-oxo-2-(2-pyridin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44545403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).