6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

C20H27F3N2O2 — CID 165379126

IUPAC6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCOC1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(C(C)C)C3=O)C1
InChIInChI=1S/C20H27F3N2O2/c1-4-27-15-6-5-7-24(11-15)10-14-8-16-17(18(9-14)20(21,22)23)12-25(13(2)3)19(16)26/h8-9,13,15H,4-7,10-12H2,1-3H3
InChIKeyCZYGVEZMCYUAHX-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.07
Rot. Bonds5

About 6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 165379126) has the molecular formula C20H27F3N2O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID165379126
Molecular FormulaC20H27F3N2O2
Molecular Weight384.44 g/mol
Exact Mass384.20
IUPAC Name6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCOC1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(C(C)C)C3=O)C1
InChIInChI=1S/C20H27F3N2O2/c1-4-27-15-6-5-7-24(11-15)10-14-8-16-17(18(9-14)20(21,22)23)12-25(13(2)3)19(16)26/h8-9,13,15H,4-7,10-12H2,1-3H3
InChIKeyCZYGVEZMCYUAHX-UHFFFAOYSA-N
XLogP4.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4-fluoropiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378939
6-[(4-ethylpiperazin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378618
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378724
6-(4,4-difluorocycloheptyl)oxy-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379239
1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-propoxypiperidine
CID 134697243
6-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 175947754
2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[[(3S)-3-methoxypiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 167404342
6-[(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-2-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360231
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethoxypiperidine
CID 54990148
6-[(3-methoxypiperidin-1-yl)methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349974
4-[(3-methoxypiperidin-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 102969250
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-methyl-1-(1H-1,2,4-triazol-5-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 176546000

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 165379126) is 6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is CCOC1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(C(C)C)C3=O)C1.
What is the InChIKey of 6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is CZYGVEZMCYUAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O2/c1-4-27-15-6-5-7-24(11-15)10-14-8-16-17(18(9-14)20(21,22)23)12-25(13(2)3)19(16)26/h8-9,13,15H,4-7,10-12H2,1-3H3.
What are the key properties of 6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 384.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethoxypiperidin-1-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165379126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).