5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C25H22F5N3O2 — CID 139457177

IUPAC5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CNC(=C)C(F)(F)c4ccccc4C(F)(F)F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H22F5N3O2/c1-14-7-10-21(22(34)32-14)33-13-17-11-16(8-9-18(17)23(33)35)12-31-15(2)24(26,27)19-5-3-4-6-20(19)25(28,29)30/h3-6,8-9,11,21,31H,1-2,7,10,12-13H2,(H,32,34)
InChIKeyIFOFVQZAHMUWLO-UHFFFAOYSA-N
MW491.46 g/mol
LogP4.85
Rot. Bonds6

About 5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 139457177) has the molecular formula C25H22F5N3O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is 5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID139457177
Molecular FormulaC25H22F5N3O2
Molecular Weight491.46 g/mol
Exact Mass491.16
IUPAC Name5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(CNC(=C)C(F)(F)c4ccccc4C(F)(F)F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H22F5N3O2/c1-14-7-10-21(22(34)32-14)33-13-17-11-16(8-9-18(17)23(33)35)12-31-15(2)24(26,27)19-5-3-4-6-20(19)25(28,29)30/h3-6,8-9,11,21,31H,1-2,7,10,12-13H2,(H,32,34)
InChIKeyIFOFVQZAHMUWLO-UHFFFAOYSA-N
XLogP4.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 118653799
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(2-hydroxyphenyl)acetamide
CID 175954660
2,2-difluoro-N-[[1-methylidene-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-5-yl]methyl]propanamide
CID 139457186
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methyl-2-phenylpropanamide
CID 162670524
N-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(3-fluorophenyl)acetamide
CID 175954638
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208721
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170209116
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208851
5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 174200992
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-[4-(4-fluorophenyl)phenyl]acetamide
CID 118646938
2-(3,4-dimethylphenyl)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 157475579

Frequently Asked Questions

What is the IUPAC name of 5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 139457177) is 5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(CNC(=C)C(F)(F)c4ccccc4C(F)(F)F)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is IFOFVQZAHMUWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N3O2/c1-14-7-10-21(22(34)32-14)33-13-17-11-16(8-9-18(17)23(33)35)12-31-15(2)24(26,27)19-5-3-4-6-20(19)25(28,29)30/h3-6,8-9,11,21,31H,1-2,7,10,12-13H2,(H,32,34).
What are the key properties of 5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 491.46 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3,3-difluoro-3-[2-(trifluoromethyl)phenyl]prop-1-en-2-yl]amino]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 139457177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).