(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid

C20H17F3N2O5 — CID 59635860

IUPAC(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid
SMILESC[C@@]12C[C@@H](C(=O)O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)O2
InChIInChI=1S/C20H17F3N2O5/c1-18-7-12(17(27)28)19(30-18)4-5-29-16-14(19)13(18)15(26)25(16)10-3-2-9(8-24)11(6-10)20(21,22)23/h2-3,6,12-14,16H,4-5,7H2,1H3,(H,27,28)/t12-,13+,14-,16-,18+,19-/m0/s1
InChIKeyHRKPRGGSXWYYEN-IDKMYRNDSA-N
MW422.36 g/mol
LogP2.53
Rot. Bonds2

About (1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid

(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid (PubChem CID 59635860) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is (1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid
PubChem CID59635860
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Name(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid
SMILESC[C@@]12C[C@@H](C(=O)O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)O2
InChIInChI=1S/C20H17F3N2O5/c1-18-7-12(17(27)28)19(30-18)4-5-29-16-14(19)13(18)15(26)25(16)10-3-2-9(8-24)11(6-10)20(21,22)23/h2-3,6,12-14,16H,4-5,7H2,1H3,(H,27,28)/t12-,13+,14-,16-,18+,19-/m0/s1
InChIKeyHRKPRGGSXWYYEN-IDKMYRNDSA-N
XLogP2.53
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid?
The IUPAC name of (1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid (CID 59635860) is (1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid is C[C@@]12C[C@@H](C(=O)O)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1ccc(C#N)c(C(F)(F)F)c1)O2.
What is the InChIKey of (1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid?
The InChIKey is HRKPRGGSXWYYEN-IDKMYRNDSA-N. The full InChI is InChI=1S/C20H17F3N2O5/c1-18-7-12(17(27)28)19(30-18)4-5-29-16-14(19)13(18)15(26)25(16)10-3-2-9(8-24)11(6-10)20(21,22)23/h2-3,6,12-14,16H,4-5,7H2,1H3,(H,27,28)/t12-,13+,14-,16-,18+,19-/m0/s1.
What are the key properties of (1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid?
(1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid has a molecular weight of 422.36 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S,8S,12R)-7-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecane-2-carboxylic acid is sourced from PubChem (CID 59635860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).