N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide

C27H29F3N2O3 — CID 178117782

IUPACN-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide
SMILESO=C(NC1CCC(/C=C/c2coc(CN3Cc4ccc(C(F)(F)F)cc4C3)cc2=O)CC1)C1CC1
InChIInChI=1S/C27H29F3N2O3/c28-27(29,30)22-8-7-19-13-32(14-21(19)11-22)15-24-12-25(33)20(16-35-24)4-1-17-2-9-23(10-3-17)31-26(34)18-5-6-18/h1,4,7-8,11-12,16-18,23H,2-3,5-6,9-10,13-15H2,(H,31,34)/b4-1+
InChIKeyBWKVMHUOKIYJSZ-DAFODLJHSA-N
MW486.53 g/mol
LogP5.27
Rot. Bonds6

About N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide

N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide (PubChem CID 178117782) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide
PubChem CID178117782
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC NameN-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide
SMILESO=C(NC1CCC(/C=C/c2coc(CN3Cc4ccc(C(F)(F)F)cc4C3)cc2=O)CC1)C1CC1
InChIInChI=1S/C27H29F3N2O3/c28-27(29,30)22-8-7-19-13-32(14-21(19)11-22)15-24-12-25(33)20(16-35-24)4-1-17-2-9-23(10-3-17)31-26(34)18-5-6-18/h1,4,7-8,11-12,16-18,23H,2-3,5-6,9-10,13-15H2,(H,31,34)/b4-1+
InChIKeyBWKVMHUOKIYJSZ-DAFODLJHSA-N
XLogP5.27
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
CID 135152079
N-cyclopropyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 163345849
(3S)-N-cyclopropyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 25374926
5-hydroxy-2-[[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
CID 135152183
tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate
CID 142383301
(3R)-N-(1-methylpiperidin-4-yl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 97150024
N-cyclohexyl-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 7292933
[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanamine
CID 178136681
N-cyclohexyl-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24791142
4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide
CID 177208951
5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151933
2-[2-amino-4-(trifluoromethyl)phenyl]sulfinyl-N-cyclopropylacetamide
CID 81174688

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide (CID 178117782) is N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide is O=C(NC1CCC(/C=C/c2coc(CN3Cc4ccc(C(F)(F)F)cc4C3)cc2=O)CC1)C1CC1.
What is the InChIKey of N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide?
The InChIKey is BWKVMHUOKIYJSZ-DAFODLJHSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c28-27(29,30)22-8-7-19-13-32(14-21(19)11-22)15-24-12-25(33)20(16-35-24)4-1-17-2-9-23(10-3-17)31-26(34)18-5-6-18/h1,4,7-8,11-12,16-18,23H,2-3,5-6,9-10,13-15H2,(H,31,34)/b4-1+.
What are the key properties of N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide?
N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide has a molecular weight of 486.53 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[4-oxo-6-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-3-yl]ethenyl]cyclohexyl]cyclopropanecarboxamide is sourced from PubChem (CID 178117782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).