N-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C22H18F4N2O2 — CID 176619579

IUPACN-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc2c1C(CC1CC=CC1)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F4N2O2/c23-15-10-13(9-14(11-15)22(24,25)26)20(29)27-17-7-3-6-16-19(17)18(28-21(16)30)8-12-4-1-2-5-12/h1-3,6-7,9-12,18H,4-5,8H2,(H,27,29)(H,28,30)
InChIKeyIBVFJXIMFKXCML-UHFFFAOYSA-N
MW418.39 g/mol
LogP5.24
Rot. Bonds4

About N-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619579) has the molecular formula C22H18F4N2O2 and a molecular weight of 418.39 g/mol. Its IUPAC name is N-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619579
Molecular FormulaC22H18F4N2O2
Molecular Weight418.39 g/mol
Exact Mass418.13
IUPAC NameN-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc2c1C(CC1CC=CC1)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H18F4N2O2/c23-15-10-13(9-14(11-15)22(24,25)26)20(29)27-17-7-3-6-16-19(17)18(28-21(16)30)8-12-4-1-2-5-12/h1-3,6-7,9-12,18H,4-5,8H2,(H,27,29)(H,28,30)
InChIKeyIBVFJXIMFKXCML-UHFFFAOYSA-N
XLogP5.24
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.39
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-o-tolyl-propionamide
CID 721309
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 5329888
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 5329889
1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329892
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329898
3-[3-fluoro-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329899
3-[2-fluoro-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329900
3-[2-methyl-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329902
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)-2-(trifluoromethyl)phenyl]urea
CID 5329904
(2S)-N-[2-(5-fluoro-2,3-dihydro-1H-indol-1-yl)ethyl]-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 11200735
N-Cyclopropyl-4-Methyl-3-(2'-Oxo-1',2'-Dihydrospiro[cyclopentane-1,3'-Indol]-6'-Yl)benzamide
CID 44251218

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619579) is N-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cccc2c1C(CC1CC=CC1)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is IBVFJXIMFKXCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O2/c23-15-10-13(9-14(11-15)22(24,25)26)20(29)27-17-7-3-6-16-19(17)18(28-21(16)30)8-12-4-1-2-5-12/h1-3,6-7,9-12,18H,4-5,8H2,(H,27,29)(H,28,30).
What are the key properties of N-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 418.39 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopent-3-en-1-ylmethyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).