(1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C22H20F3N3O4 — CID 166965481

IUPAC(1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(C[C@]2(C(=O)Nc3cc(C(F)(F)F)ccc3C#N)C[C@H]3O[C@@H]2C[C@@H]3O)ccn1
InChIInChI=1S/C22H20F3N3O4/c1-31-19-6-12(4-5-27-19)9-21(10-17-16(29)8-18(21)32-17)20(30)28-15-7-14(22(23,24)25)3-2-13(15)11-26/h2-7,16-18,29H,8-10H2,1H3,(H,28,30)/t16-,17+,18+,21-/m0/s1
InChIKeyPKNUTYWPEDHILO-OOSNJVJTSA-N
MW447.41 g/mol
LogP3.07
Rot. Bonds5

About (1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 166965481) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is (1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID166965481
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name(1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(C[C@]2(C(=O)Nc3cc(C(F)(F)F)ccc3C#N)C[C@H]3O[C@@H]2C[C@@H]3O)ccn1
InChIInChI=1S/C22H20F3N3O4/c1-31-19-6-12(4-5-27-19)9-21(10-17-16(29)8-18(21)32-17)20(30)28-15-7-14(22(23,24)25)3-2-13(15)11-26/h2-7,16-18,29H,8-10H2,1H3,(H,28,30)/t16-,17+,18+,21-/m0/s1
InChIKeyPKNUTYWPEDHILO-OOSNJVJTSA-N
XLogP3.07
TPSA104.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 166965481) is (1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is COc1cc(C[C@]2(C(=O)Nc3cc(C(F)(F)F)ccc3C#N)C[C@H]3O[C@@H]2C[C@@H]3O)ccn1.
What is the InChIKey of (1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PKNUTYWPEDHILO-OOSNJVJTSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-31-19-6-12(4-5-27-19)9-21(10-17-16(29)8-18(21)32-17)20(30)28-15-7-14(22(23,24)25)3-2-13(15)11-26/h2-7,16-18,29H,8-10H2,1H3,(H,28,30)/t16-,17+,18+,21-/m0/s1.
What are the key properties of (1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 447.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-2-[(2-methoxy-4-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 166965481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).