(1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol

C17H13F6NO4 — CID 90870517

IUPAC(1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol
SMILESOc1c2c(c(O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CC[C@H]2C1(O)O
InChIInChI=1S/C17H13F6NO4/c18-16(19,20)6-3-7(17(21,22)23)5-8(4-6)24-13(25)11-9-1-2-10(15(9,27)28)12(11)14(24)26/h3-5,9-10,25-28H,1-2H2/t9-,10+
InChIKeyMWDYIOFEKSAACS-AOOOYVTPSA-N
MW409.28 g/mol
LogP3.58
Rot. Bonds1

About (1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol

(1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol (PubChem CID 90870517) has the molecular formula C17H13F6NO4 and a molecular weight of 409.28 g/mol. Its IUPAC name is (1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol.

Molecular Properties

Compound Name(1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol
PubChem CID90870517
Molecular FormulaC17H13F6NO4
Molecular Weight409.28 g/mol
Exact Mass409.07
IUPAC Name(1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol
SMILESOc1c2c(c(O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CC[C@H]2C1(O)O
InChIInChI=1S/C17H13F6NO4/c18-16(19,20)6-3-7(17(21,22)23)5-8(4-6)24-13(25)11-9-1-2-10(15(9,27)28)12(11)14(24)26/h3-5,9-10,25-28H,1-2H2/t9-,10+
InChIKeyMWDYIOFEKSAACS-AOOOYVTPSA-N
XLogP3.58
TPSA85.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol?
The IUPAC name of (1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol (CID 90870517) is (1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol.
What is the SMILES notation for (1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol?
The canonical SMILES for (1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol is Oc1c2c(c(O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CC[C@H]2C1(O)O.
What is the InChIKey of (1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol?
The InChIKey is MWDYIOFEKSAACS-AOOOYVTPSA-N. The full InChI is InChI=1S/C17H13F6NO4/c18-16(19,20)6-3-7(17(21,22)23)5-8(4-6)24-13(25)11-9-1-2-10(15(9,27)28)12(11)14(24)26/h3-5,9-10,25-28H,1-2H2/t9-,10+.
What are the key properties of (1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol?
(1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol has a molecular weight of 409.28 g/mol, XLogP of 3.58, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10,10-tetrol is sourced from PubChem (CID 90870517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).