(1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C19H18F3NO3 — CID 68547027

IUPAC(1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@H]5C[C@H]54)[C@@H]3C2=O)cc1C(F)(F)F
InChIInChI=1S/C19H18F3NO3/c1-26-14-5-2-8(6-13(14)19(20,21)22)23-17(24)15-9-3-4-10(12-7-11(9)12)16(15)18(23)25/h2,5-6,9-12,15-16H,3-4,7H2,1H3/t9-,10+,11+,12-,15-,16+
InChIKeyLOVJEUPTYPSUAJ-OCNXXKCSSA-N
MW365.35 g/mol
LogP3.50
Rot. Bonds2

About (1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

(1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 68547027) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID68547027
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name(1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@H]5C[C@H]54)[C@@H]3C2=O)cc1C(F)(F)F
InChIInChI=1S/C19H18F3NO3/c1-26-14-5-2-8(6-13(14)19(20,21)22)23-17(24)15-9-3-4-10(12-7-11(9)12)16(15)18(23)25/h2,5-6,9-12,15-16H,3-4,7H2,1H3/t9-,10+,11+,12-,15-,16+
InChIKeyLOVJEUPTYPSUAJ-OCNXXKCSSA-N
XLogP3.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 68547027) is (1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is COc1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H]([C@H]5C[C@H]54)[C@@H]3C2=O)cc1C(F)(F)F.
What is the InChIKey of (1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is LOVJEUPTYPSUAJ-OCNXXKCSSA-N. The full InChI is InChI=1S/C19H18F3NO3/c1-26-14-5-2-8(6-13(14)19(20,21)22)23-17(24)15-9-3-4-10(12-7-11(9)12)16(15)18(23)25/h2,5-6,9-12,15-16H,3-4,7H2,1H3/t9-,10+,11+,12-,15-,16+.
What are the key properties of (1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
(1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 365.35 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8R,10S)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 68547027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).