2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

C21H17F5N2O3 — CID 44540470

IUPAC2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CC(F)(F)C1
InChIInChI=1S/C21H17F5N2O3/c22-20(23)9-13(10-20)28-17(15-3-1-2-4-16(15)19(28)30)18(29)27-11-12-5-7-14(8-6-12)31-21(24,25)26/h1-8,13,17H,9-11H2,(H,27,29)
InChIKeyIWIMOEAKEUYTRF-UHFFFAOYSA-N
MW440.37 g/mol
LogP4.20
Rot. Bonds5

About 2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide

2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (PubChem CID 44540470) has the molecular formula C21H17F5N2O3 and a molecular weight of 440.37 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
PubChem CID44540470
Molecular FormulaC21H17F5N2O3
Molecular Weight440.37 g/mol
Exact Mass440.12
IUPAC Name2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CC(F)(F)C1
InChIInChI=1S/C21H17F5N2O3/c22-20(23)9-13(10-20)28-17(15-3-1-2-4-16(15)19(28)30)18(29)27-11-12-5-7-14(8-6-12)31-21(24,25)26/h1-8,13,17H,9-11H2,(H,27,29)
InChIKeyIWIMOEAKEUYTRF-UHFFFAOYSA-N
XLogP4.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide (CID 44540470) is 2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
The InChIKey is IWIMOEAKEUYTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2O3/c22-20(23)9-13(10-20)28-17(15-3-1-2-4-16(15)19(28)30)18(29)27-11-12-5-7-14(8-6-12)31-21(24,25)26/h1-8,13,17H,9-11H2,(H,27,29).
What are the key properties of 2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide?
2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44540470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).