4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

C23H17F3N2O3 — CID 91934271

IUPAC4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C23H17F3N2O3/c24-23(25,26)15-2-1-3-16(11-15)27-20(29)12-6-8-17(9-7-12)28-21(30)18-13-4-5-14(10-13)19(18)22(28)31/h1-9,11,13-14,30-31H,10H2,(H,27,29)/t13-,14+
InChIKeyRGQWKIMNDUMTAX-OKILXGFUSA-N
MW426.39 g/mol
LogP5.30
Rot. Bonds3

About 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 91934271) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID91934271
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C23H17F3N2O3/c24-23(25,26)15-2-1-3-16(11-15)27-20(29)12-6-8-17(9-7-12)28-21(30)18-13-4-5-14(10-13)19(18)22(28)31/h1-9,11,13-14,30-31H,10H2,(H,27,29)/t13-,14+
InChIKeyRGQWKIMNDUMTAX-OKILXGFUSA-N
XLogP5.30
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 91934271) is 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RGQWKIMNDUMTAX-OKILXGFUSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c24-23(25,26)15-2-1-3-16(11-15)27-20(29)12-6-8-17(9-7-12)28-21(30)18-13-4-5-14(10-13)19(18)22(28)31/h1-9,11,13-14,30-31H,10H2,(H,27,29)/t13-,14+.
What are the key properties of 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 426.39 g/mol, XLogP of 5.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 91934271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).