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

C23H23Cl2F3N2O3 — CID 71009037

IUPAC(3aR,7aS)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@H]2CN(CC(O)c3ccc(Cl)cc3Cl)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C23H23Cl2F3N2O3/c24-15-1-6-18(20(25)9-15)21(31)12-29-10-14-7-8-30(22(32)19(14)11-29)16-2-4-17(5-3-16)33-13-23(26,27)28/h1-6,9,14,19,21,31H,7-8,10-13H2/t14-,19+,21?/m1/s1
InChIKeyTZYWCWPNWKEQCG-ANEWXZNUSA-N
MW503.35 g/mol
LogP4.95
Rot. Bonds6

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

(3aR,7aS)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 71009037) has the molecular formula C23H23Cl2F3N2O3 and a molecular weight of 503.35 g/mol. Its IUPAC name is (3aR,7aS)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-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-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID71009037
Molecular FormulaC23H23Cl2F3N2O3
Molecular Weight503.35 g/mol
Exact Mass502.10
IUPAC Name(3aR,7aS)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1[C@H]2CN(CC(O)c3ccc(Cl)cc3Cl)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C23H23Cl2F3N2O3/c24-15-1-6-18(20(25)9-15)21(31)12-29-10-14-7-8-30(22(32)19(14)11-29)16-2-4-17(5-3-16)33-13-23(26,27)28/h1-6,9,14,19,21,31H,7-8,10-13H2/t14-,19+,21?/m1/s1
InChIKeyTZYWCWPNWKEQCG-ANEWXZNUSA-N
XLogP4.95
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-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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Related Compounds

(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
2-(benzenesulfonyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009094
(3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 144818586
(3aS,6aR)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-(3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 118297724
2-(3-methylbutylsulfonyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71009119
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 55609464
1-(4-chlorophenyl)-3-[[1-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperidin-4-yl]amino]pyrrolidin-2-one
CID 21060627
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46572792
1-(4-chlorophenoxy)-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 42909793
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
(3S)-1-[(2R)-2-(2,5-dichlorophenyl)-2-hydroxyethyl]piperidin-3-ol
CID 94379698
(2S)-1-(2,4-dichlorophenoxy)-3-[(3R)-3-methylpiperidin-1-yl]propan-2-ol
CID 6560044

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-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-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 71009037) is (3aR,7aS)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-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-(2,4-dichlorophenyl)-2-hydroxyethyl]-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-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C1[C@H]2CN(CC(O)c3ccc(Cl)cc3Cl)C[C@H]2CCN1c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of (3aR,7aS)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is TZYWCWPNWKEQCG-ANEWXZNUSA-N. The full InChI is InChI=1S/C23H23Cl2F3N2O3/c24-15-1-6-18(20(25)9-15)21(31)12-29-10-14-7-8-30(22(32)19(14)11-29)16-2-4-17(5-3-16)33-13-23(26,27)28/h1-6,9,14,19,21,31H,7-8,10-13H2/t14-,19+,21?/m1/s1.
What are the key properties of (3aR,7aS)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-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 503.35 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-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 71009037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).