1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

C18H14F6N2O2 — CID 164736174

IUPAC1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)CNC2[C@@H](c1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C18H14F6N2O2/c19-17(20,21)14(9-1-4-12(5-2-9)28-18(22,23)24)15-13-6-3-10(16(25)27)7-11(13)8-26-15/h1-7,14-15,26H,8H2,(H2,25,27)/t14-,15?/m1/s1
InChIKeyLRLDKPVWQVICIO-GICMACPYSA-N
MW404.31 g/mol
LogP4.17
Rot. Bonds4

About 1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 164736174) has the molecular formula C18H14F6N2O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID164736174
Molecular FormulaC18H14F6N2O2
Molecular Weight404.31 g/mol
Exact Mass404.10
IUPAC Name1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)CNC2[C@@H](c1ccc(OC(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C18H14F6N2O2/c19-17(20,21)14(9-1-4-12(5-2-9)28-18(22,23)24)15-13-6-3-10(16(25)27)7-11(13)8-26-15/h1-7,14-15,26H,8H2,(H2,25,27)/t14-,15?/m1/s1
InChIKeyLRLDKPVWQVICIO-GICMACPYSA-N
XLogP4.17
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide with MolForge

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Related Compounds

1-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 164736193
1-[(1R)-2,2,2-trifluoro-1-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 164736210
1-[(1R)-2,2,2-trifluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 164736110
1-[(1R)-3,3,3-trifluoro-1-(4-fluorophenyl)propyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 164736235
1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide
CID 142270751
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
7-azabicyclo[4.2.0]octa-1,3,5-triene;3-(trifluoromethoxy)benzamide
CID 174355835
4-[2-methyl-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]propyl]benzamide
CID 141128182
4-[2-(cyclohexylamino)-2-oxo-1-[4-(trifluoromethoxy)phenyl]ethyl]-3-(trifluoromethyl)benzamide
CID 87651258
pyridine;4-[4-(trifluoromethoxy)phenyl]benzamide
CID 155075156
4-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy]benzamide
CID 142414901
piperidin-4-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 23081458

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide (CID 164736174) is 1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for 1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for 1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide is NC(=O)c1ccc2c(c1)CNC2[C@@H](c1ccc(OC(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of 1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is LRLDKPVWQVICIO-GICMACPYSA-N. The full InChI is InChI=1S/C18H14F6N2O2/c19-17(20,21)14(9-1-4-12(5-2-9)28-18(22,23)24)15-13-6-3-10(16(25)27)7-11(13)8-26-15/h1-7,14-15,26H,8H2,(H2,25,27)/t14-,15?/m1/s1.
What are the key properties of 1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 404.31 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 164736174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).