(1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C18H13F6NO3 — CID 87912689

IUPAC(1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1C[C@H]2CC[C@@H]1[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]21
InChIInChI=1S/C18H13F6NO3/c19-17(20,21)8-4-9(18(22,23)24)6-10(5-8)25-15(27)13-7-1-2-11(12(26)3-7)14(13)16(25)28/h4-7,11,13-14H,1-3H2/t7-,11+,13+,14-/m1/s1
InChIKeyYVMGORSPQCKZPY-TZUYWYFRSA-N
MW405.29 g/mol
LogP3.83
Rot. Bonds1

About (1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

(1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 87912689) has the molecular formula C18H13F6NO3 and a molecular weight of 405.29 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID87912689
Molecular FormulaC18H13F6NO3
Molecular Weight405.29 g/mol
Exact Mass405.08
IUPAC Name(1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1C[C@H]2CC[C@@H]1[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]21
InChIInChI=1S/C18H13F6NO3/c19-17(20,21)8-4-9(18(22,23)24)6-10(5-8)25-15(27)13-7-1-2-11(12(26)3-7)14(13)16(25)28/h4-7,11,13-14H,1-3H2/t7-,11+,13+,14-/m1/s1
InChIKeyYVMGORSPQCKZPY-TZUYWYFRSA-N
XLogP3.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68546463
4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68543423
(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542614
4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68547365
4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542054
(1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542434
(2S,6R)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 59164790
4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542436
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68545109
4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68546428
(1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 69106255

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of (1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 87912689) is (1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for (1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for (1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is O=C1C[C@H]2CC[C@@H]1[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]21.
What is the InChIKey of (1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is YVMGORSPQCKZPY-TZUYWYFRSA-N. The full InChI is InChI=1S/C18H13F6NO3/c19-17(20,21)8-4-9(18(22,23)24)6-10(5-8)25-15(27)13-7-1-2-11(12(26)3-7)14(13)16(25)28/h4-7,11,13-14H,1-3H2/t7-,11+,13+,14-/m1/s1.
What are the key properties of (1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
(1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 405.29 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 87912689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).