(3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C24H27F3N2O2 — CID 163470655

IUPAC(3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1ccc(CCN2C[C@H]3CCN(c4ccc(OCC(F)(F)F)cc4)C(=O)[C@H]3C2)cc1
InChIInChI=1S/C24H27F3N2O2/c1-17-2-4-18(5-3-17)10-12-28-14-19-11-13-29(23(30)22(19)15-28)20-6-8-21(9-7-20)31-16-24(25,26)27/h2-9,19,22H,10-16H2,1H3/t19-,22+/m1/s1
InChIKeyBWHASOFTXAAJEX-KNQAVFIVSA-N
MW432.49 g/mol
LogP4.46
Rot. Bonds6

About (3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 163470655) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is (3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID163470655
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name(3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1ccc(CCN2C[C@H]3CCN(c4ccc(OCC(F)(F)F)cc4)C(=O)[C@H]3C2)cc1
InChIInChI=1S/C24H27F3N2O2/c1-17-2-4-18(5-3-17)10-12-28-14-19-11-13-29(23(30)22(19)15-28)20-6-8-21(9-7-20)31-16-24(25,26)27/h2-9,19,22H,10-16H2,1H3/t19-,22+/m1/s1
InChIKeyBWHASOFTXAAJEX-KNQAVFIVSA-N
XLogP4.46
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 163470655) is (3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is Cc1ccc(CCN2C[C@H]3CCN(c4ccc(OCC(F)(F)F)cc4)C(=O)[C@H]3C2)cc1.
What is the InChIKey of (3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is BWHASOFTXAAJEX-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-17-2-4-18(5-3-17)10-12-28-14-19-11-13-29(23(30)22(19)15-28)20-6-8-21(9-7-20)31-16-24(25,26)27/h2-9,19,22H,10-16H2,1H3/t19-,22+/m1/s1.
What are the key properties of (3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 432.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[2-(4-methylphenyl)ethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 163470655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).