(1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C22H17F3N2O4 — CID 91573049

IUPAC(1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@@H]2C[C@H]3C[C@H]2c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N2O4/c23-22(24,25)16-10-13(6-7-17(16)27(30)31)26-20(28)18-12-8-14(11-4-2-1-3-5-11)15(9-12)19(18)21(26)29/h1-7,10,12,14-15,28-29H,8-9H2/t12-,14+,15-/m1/s1
InChIKeyJCKZXPTUWWURDR-VHDGCEQUSA-N
MW430.38 g/mol
LogP5.57
Rot. Bonds3

About (1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

(1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 91573049) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is (1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID91573049
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Name(1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESO=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@@H]2C[C@H]3C[C@H]2c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N2O4/c23-22(24,25)16-10-13(6-7-17(16)27(30)31)26-20(28)18-12-8-14(11-4-2-1-3-5-11)15(9-12)19(18)21(26)29/h1-7,10,12,14-15,28-29H,8-9H2/t12-,14+,15-/m1/s1
InChIKeyJCKZXPTUWWURDR-VHDGCEQUSA-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

(4R,7S)-4,7-dimethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90883038
(1R,7S,8S,10R)-4-(4-tert-butyl-3-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 91364584
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
CID 126600567
(1S,7S)-4-(4-tert-butyl-3-nitrophenyl)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 90832106
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane
CID 162589013
(1S,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 90705193
(2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one
CID 10309242
2-[4-cyclopropyl-3-nitro-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58287149
(2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine
CID 59410064

Frequently Asked Questions

What is the IUPAC name of (1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 91573049) is (1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is O=[N+]([O-])c1ccc(-n2c(O)c3c(c2O)[C@@H]2C[C@H]3C[C@H]2c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of (1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is JCKZXPTUWWURDR-VHDGCEQUSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c23-22(24,25)16-10-13(6-7-17(16)27(30)31)26-20(28)18-12-8-14(11-4-2-1-3-5-11)15(9-12)19(18)21(26)29/h1-7,10,12,14-15,28-29H,8-9H2/t12-,14+,15-/m1/s1.
What are the key properties of (1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-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 (1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 91573049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).