(6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one

C20H13F6NO — CID 134963174

IUPAC(6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one
SMILESO=C1CCC=C2c3ccc(C(F)(F)F)cc3[C@H](c3cccc(C(F)(F)F)c3)N12
InChIInChI=1S/C20H13F6NO/c21-19(22,23)12-4-1-3-11(9-12)18-15-10-13(20(24,25)26)7-8-14(15)16-5-2-6-17(28)27(16)18/h1,3-5,7-10,18H,2,6H2/t18-/m0/s1
InChIKeySQFGMFUJNXGEOZ-SFHVURJKSA-N
MW397.32 g/mol
LogP5.79
Rot. Bonds1

About (6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one

(6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one (PubChem CID 134963174) has the molecular formula C20H13F6NO and a molecular weight of 397.32 g/mol. Its IUPAC name is (6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one.

Molecular Properties

Compound Name(6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one
PubChem CID134963174
Molecular FormulaC20H13F6NO
Molecular Weight397.32 g/mol
Exact Mass397.09
IUPAC Name(6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one
SMILESO=C1CCC=C2c3ccc(C(F)(F)F)cc3[C@H](c3cccc(C(F)(F)F)c3)N12
InChIInChI=1S/C20H13F6NO/c21-19(22,23)12-4-1-3-11(9-12)18-15-10-13(20(24,25)26)7-8-14(15)16-5-2-6-17(28)27(16)18/h1,3-5,7-10,18H,2,6H2/t18-/m0/s1
InChIKeySQFGMFUJNXGEOZ-SFHVURJKSA-N
XLogP5.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746426
1-(1,1-Dimethyl-6-trifluoromethyl-1H-inden-3-yl)piperidin-2-one
CID 14896397
2-methyl-7H-isoindolo[2,1-b]isoquinolin-5-one
CID 44574386
3-methyl-7H-isoindolo[2,1-b]isoquinolin-5-one
CID 44574387
10-[4-(trifluoromethyl)phenyl]-4,10b-dihydro-1H-pyrido[1,2-b]isoindol-6-one
CID 51360958
(3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746390
10-[4-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydro-1H-pyrido[1,2-b]isoindol-6-one
CID 51360980
1-[4-(trifluoromethyl)phenyl]-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 177641112
N-[2,3-dihydro-1H-isoindol-5-yl(phenyl)methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464784
1-[3,3-Difluoro-1-phenyl-3-(4-phenylphenyl)propyl]pyrrolidin-2-one
CID 176437509
(3Z)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]isoindol-1-one
CID 177849803
1-(1-Naphthalen-2-ylethenyl)pyrrolidin-2-one
CID 86025607

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one?
The IUPAC name of (6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one (CID 134963174) is (6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one.
What is the SMILES notation for (6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one?
The canonical SMILES for (6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one is O=C1CCC=C2c3ccc(C(F)(F)F)cc3[C@H](c3cccc(C(F)(F)F)c3)N12.
What is the InChIKey of (6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one?
The InChIKey is SQFGMFUJNXGEOZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H13F6NO/c21-19(22,23)12-4-1-3-11(9-12)18-15-10-13(20(24,25)26)7-8-14(15)16-5-2-6-17(28)27(16)18/h1,3-5,7-10,18H,2,6H2/t18-/m0/s1.
What are the key properties of (6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one?
(6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one has a molecular weight of 397.32 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyrido[2,1-a]isoindol-4-one is sourced from PubChem (CID 134963174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).