(1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid

C24H15ClF3NO5 — CID 129138974

IUPAC(1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C(F)(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C24H15ClF3NO5/c25-15-10-16-19(29-11-15)22(33)18(20(30)31)17(12-4-2-1-3-5-12)23(34-16,21(22)32)13-6-8-14(9-7-13)24(26,27)28/h1-11,17-18,33H,(H,30,31)/t17-,18-,22-,23+/m1/s1
InChIKeyIMRWEYNERUPIJS-GGILJOMBSA-N
MW489.83 g/mol
LogP4.30
Rot. Bonds3

About (1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid

(1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (PubChem CID 129138974) has the molecular formula C24H15ClF3NO5 and a molecular weight of 489.83 g/mol. Its IUPAC name is (1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
PubChem CID129138974
Molecular FormulaC24H15ClF3NO5
Molecular Weight489.83 g/mol
Exact Mass489.06
IUPAC Name(1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C(F)(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O
InChIInChI=1S/C24H15ClF3NO5/c25-15-10-16-19(29-11-15)22(33)18(20(30)31)17(12-4-2-1-3-5-12)23(34-16,21(22)32)13-6-8-14(9-7-13)24(26,27)28/h1-11,17-18,33H,(H,30,31)/t17-,18-,22-,23+/m1/s1
InChIKeyIMRWEYNERUPIJS-GGILJOMBSA-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

Analyze (1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The IUPAC name of (1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid (CID 129138974) is (1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid.
What is the SMILES notation for (1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The canonical SMILES for (1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is O=C(O)[C@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C(F)(F)F)cc3)Oc3cc(Cl)cnc3[C@@]1(O)C2=O.
What is the InChIKey of (1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
The InChIKey is IMRWEYNERUPIJS-GGILJOMBSA-N. The full InChI is InChI=1S/C24H15ClF3NO5/c25-15-10-16-19(29-11-15)22(33)18(20(30)31)17(12-4-2-1-3-5-12)23(34-16,21(22)32)13-6-8-14(9-7-13)24(26,27)28/h1-11,17-18,33H,(H,30,31)/t17-,18-,22-,23+/m1/s1.
What are the key properties of (1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid?
(1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-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 (1R,9R,10S,11S)-5-chloro-1-hydroxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carboxylic acid is sourced from PubChem (CID 129138974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).