(2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

C24H15ClF3NO5 — CID 129139174

IUPAC(2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESO=C(O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H15ClF3NO5/c25-15-10-16-19(29-11-15)22(33)20(30)17(21(31)32)18(12-4-2-1-3-5-12)23(22,34-16)13-6-8-14(9-7-13)24(26,27)28/h1-11,17-18,33H,(H,31,32)/t17-,18-,22+,23+/m1/s1
InChIKeyOGDZBLMSACFDHK-GIHONLOASA-N
MW489.83 g/mol
LogP4.30
Rot. Bonds3

About (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid

(2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (PubChem CID 129139174) has the molecular formula C24H15ClF3NO5 and a molecular weight of 489.83 g/mol. Its IUPAC name is (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
PubChem CID129139174
Molecular FormulaC24H15ClF3NO5
Molecular Weight489.83 g/mol
Exact Mass489.06
IUPAC Name(2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid
SMILESO=C(O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H15ClF3NO5/c25-15-10-16-19(29-11-15)22(33)20(30)17(21(31)32)18(12-4-2-1-3-5-12)23(22,34-16)13-6-8-14(9-7-13)24(26,27)28/h1-11,17-18,33H,(H,31,32)/t17-,18-,22+,23+/m1/s1
InChIKeyOGDZBLMSACFDHK-GIHONLOASA-N
XLogP4.30
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.83
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The IUPAC name of (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid (CID 129139174) is (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid.
What is the SMILES notation for (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The canonical SMILES for (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is O=C(O)[C@H]1C(=O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
The InChIKey is OGDZBLMSACFDHK-GIHONLOASA-N. The full InChI is InChI=1S/C24H15ClF3NO5/c25-15-10-16-19(29-11-15)22(33)20(30)17(21(31)32)18(12-4-2-1-3-5-12)23(22,34-16)13-6-8-14(9-7-13)24(26,27)28/h1-11,17-18,33H,(H,31,32)/t17-,18-,22+,23+/m1/s1.
What are the key properties of (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid?
(2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid has a molecular weight of 489.83 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R)-10-chloro-2-hydroxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxylic acid is sourced from PubChem (CID 129139174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).