(1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C28H19Cl2F6NO4 — CID 137462393

IUPAC(1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESC[C@]12C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]1C2(c1ccc(OC(F)(F)CF)cc1)c1ccc(OC(F)(F)CF)cc1
InChIInChI=1S/C28H19Cl2F6NO4/c1-25-22(23(38)37(24(25)39)19-11-17(29)10-18(30)12-19)28(25,15-2-6-20(7-3-15)40-26(33,34)13-31)16-4-8-21(9-5-16)41-27(35,36)14-32/h2-12,22H,13-14H2,1H3/t22-,25-/m1/s1
InChIKeyCYNFFPQWXKSOOO-RCZVLFRGSA-N
MW618.36 g/mol
LogP7.37
Rot. Bonds9

About (1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

(1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 137462393) has the molecular formula C28H19Cl2F6NO4 and a molecular weight of 618.36 g/mol. Its IUPAC name is (1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID137462393
Molecular FormulaC28H19Cl2F6NO4
Molecular Weight618.36 g/mol
Exact Mass617.06
IUPAC Name(1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESC[C@]12C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]1C2(c1ccc(OC(F)(F)CF)cc1)c1ccc(OC(F)(F)CF)cc1
InChIInChI=1S/C28H19Cl2F6NO4/c1-25-22(23(38)37(24(25)39)19-11-17(29)10-18(30)12-19)28(25,15-2-6-20(7-3-15)40-26(33,34)13-31)16-4-8-21(9-5-16)41-27(35,36)14-32/h2-12,22H,13-14H2,1H3/t22-,25-/m1/s1
InChIKeyCYNFFPQWXKSOOO-RCZVLFRGSA-N
XLogP7.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.36
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 137462393) is (1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is C[C@]12C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]1C2(c1ccc(OC(F)(F)CF)cc1)c1ccc(OC(F)(F)CF)cc1.
What is the InChIKey of (1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is CYNFFPQWXKSOOO-RCZVLFRGSA-N. The full InChI is InChI=1S/C28H19Cl2F6NO4/c1-25-22(23(38)37(24(25)39)19-11-17(29)10-18(30)12-19)28(25,15-2-6-20(7-3-15)40-26(33,34)13-31)16-4-8-21(9-5-16)41-27(35,36)14-32/h2-12,22H,13-14H2,1H3/t22-,25-/m1/s1.
What are the key properties of (1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 618.36 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 137462393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).