(8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C22H17F3N2O4 — CID 91035609

IUPAC(8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc([C@H]2CC3CC2c2c3c(O)n(-c3cccc(C(F)(F)F)c3)c2O)cc1
InChIInChI=1S/C22H17F3N2O4/c23-22(24,25)13-2-1-3-15(10-13)26-20(28)18-12-8-16(17(9-12)19(18)21(26)29)11-4-6-14(7-5-11)27(30)31/h1-7,10,12,16-17,28-29H,8-9H2/t12?,16-,17?/m1/s1
InChIKeyVZUXLRPVKNSAAN-PTXATLKXSA-N
MW430.38 g/mol
LogP5.57
Rot. Bonds3

About (8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

(8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 91035609) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is (8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID91035609
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Name(8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc([C@H]2CC3CC2c2c3c(O)n(-c3cccc(C(F)(F)F)c3)c2O)cc1
InChIInChI=1S/C22H17F3N2O4/c23-22(24,25)13-2-1-3-15(10-13)26-20(28)18-12-8-16(17(9-12)19(18)21(26)29)11-4-6-14(7-5-11)27(30)31/h1-7,10,12,16-17,28-29H,8-9H2/t12?,16-,17?/m1/s1
InChIKeyVZUXLRPVKNSAAN-PTXATLKXSA-N
XLogP5.57
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-Fluoro-4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91423675
(7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54116784
(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54254440
(2S,6R)-4-(3-Trifluoromethyl-phenyl)-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-ene-3,5-dione
CID 90779704
4-[3,5-Bis(trifluoromethyl)phenyl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90786958
(1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 90812966
(1R,7R,8S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90855292
(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
CID 90856034
4-[3-(Trifluoromethyl)phenyl]spiro[4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-10,1'-cyclopropane]-3,5-diol
CID 90886486
(1S,7R,8R,10S)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
CID 90911978
(1S,7R)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90917925
(1S,7R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90951958

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 91035609) is (8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is O=[N+]([O-])c1ccc([C@H]2CC3CC2c2c3c(O)n(-c3cccc(C(F)(F)F)c3)c2O)cc1.
What is the InChIKey of (8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is VZUXLRPVKNSAAN-PTXATLKXSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c23-22(24,25)13-2-1-3-15(10-13)26-20(28)18-12-8-16(17(9-12)19(18)21(26)29)11-4-6-14(7-5-11)27(30)31/h1-7,10,12,16-17,28-29H,8-9H2/t12?,16-,17?/m1/s1.
What are the key properties of (8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 430.38 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(4-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 91035609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).