6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

C23H25F3N2O — CID 178119525

IUPAC6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=C(C)CCC(C)NCc1cc2c(c(C(F)(F)F)c1)CN(c1ccccc1)C2=O
InChIInChI=1S/C23H25F3N2O/c1-15(2)9-10-16(3)27-13-17-11-19-20(21(12-17)23(24,25)26)14-28(22(19)29)18-7-5-4-6-8-18/h4-8,11-12,16,27H,1,9-10,13-14H2,2-3H3
InChIKeyCXVWFMKMIJEQOA-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.70
Rot. Bonds7

About 6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119525) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is 6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178119525
Molecular FormulaC23H25F3N2O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=C(C)CCC(C)NCc1cc2c(c(C(F)(F)F)c1)CN(c1ccccc1)C2=O
InChIInChI=1S/C23H25F3N2O/c1-15(2)9-10-16(3)27-13-17-11-19-20(21(12-17)23(24,25)26)14-28(22(19)29)18-7-5-4-6-8-18/h4-8,11-12,16,27H,1,9-10,13-14H2,2-3H3
InChIKeyCXVWFMKMIJEQOA-UHFFFAOYSA-N
XLogP5.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155324550
ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole
CID 178119452
2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119576
2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 170039544
6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(R)-oxetan-3-yl(1H-1,2,4-triazol-5-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168835375
2-[3-[azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168835231
2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 170038950
6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(S)-(4-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168835214
N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
CID 178120083
methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate
CID 168835242
2-fluoro-N-methanimidoyl-N-methyl-2-[3-[3-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
CID 164869008
N-[2-fluoro-2-[3-[3-[5-[[(1-methylcyclopropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide
CID 164869279

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119525) is 6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is C=C(C)CCC(C)NCc1cc2c(c(C(F)(F)F)c1)CN(c1ccccc1)C2=O.
What is the InChIKey of 6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is CXVWFMKMIJEQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-15(2)9-10-16(3)27-13-17-11-19-20(21(12-17)23(24,25)26)14-28(22(19)29)18-7-5-4-6-8-18/h4-8,11-12,16,27H,1,9-10,13-14H2,2-3H3.
What are the key properties of 6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 402.46 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).