3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide

C22H22F3N3O2 — CID 50943165

IUPAC3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide
SMILESNC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccccc3C(F)(F)F)CC1)C2
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)18-7-2-1-4-14(18)12-27-10-8-16(9-11-27)28-13-15-5-3-6-17(20(26)29)19(15)21(28)30/h1-7,16H,8-13H2,(H2,26,29)
InChIKeyIIIYUFCWDAEBTQ-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.42
Rot. Bonds4

About 3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide

3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide (PubChem CID 50943165) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide
PubChem CID50943165
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide
SMILESNC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccccc3C(F)(F)F)CC1)C2
InChIInChI=1S/C22H22F3N3O2/c23-22(24,25)18-7-2-1-4-14(18)12-27-10-8-16(9-11-27)28-13-15-5-3-6-17(20(26)29)19(15)21(28)30/h1-7,16H,8-13H2,(H2,26,29)
InChIKeyIIIYUFCWDAEBTQ-UHFFFAOYSA-N
XLogP3.42
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Nvp-dky709
CID 137519326
1,2,3,4,6,10B-Hexahydro-10B-phenylpyrimido(2,1-A)isoindol-6-one
CID 455111
Itareparib
CID 73774960
Nms-P118
CID 49843531
2-(3-Methoxypropyl)-3-Oxo-2,3-Dihydro-1h-Isoindole-4-Carboxamide
CID 20854918
4,5,6,7-tetrafluoro-2-[(1S)-1-phenylethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 9883659
3-Oxo-2-Piperidin-4-Yl-2,3-Dihydro-1h-Isoindole-4-Carboxamide
CID 24937836
Teijin-lead_cmp_5
CID 44353447
CID 49843530
CID 49843530
(1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
CID 49873226
2-[2-(1-Methyl-piperidin-4-yl)-ethyl]-isoindole-1,3-dione
CID 15153354

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide?
The IUPAC name of 3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide (CID 50943165) is 3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide.
What is the SMILES notation for 3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide?
The canonical SMILES for 3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide is NC(=O)c1cccc2c1C(=O)N(C1CCN(Cc3ccccc3C(F)(F)F)CC1)C2.
What is the InChIKey of 3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide?
The InChIKey is IIIYUFCWDAEBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c23-22(24,25)18-7-2-1-4-14(18)12-27-10-8-16(9-11-27)28-13-15-5-3-6-17(20(26)29)19(15)21(28)30/h1-7,16H,8-13H2,(H2,26,29).
What are the key properties of 3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide?
3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-isoindole-4-carboxamide is sourced from PubChem (CID 50943165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).