(1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C20H16F6N4O3 — CID 146627258

IUPAC(1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@@H]2C(=O)Nc2cc(C(F)(F)F)ccc2C#N)c(C(F)(F)F)n1
InChIInChI=1S/C20H16F6N4O3/c1-30-7-10(17(29-30)20(24,25)26)14-15(13-5-12(31)16(14)33-13)18(32)28-11-4-9(19(21,22)23)3-2-8(11)6-27/h2-4,7,12-16,31H,5H2,1H3,(H,28,32)/t12-,13+,14+,15-,16-/m0/s1
InChIKeyGKKMWYPPJBZBTH-OTJKEOIZSA-N
MW474.36 g/mol
LogP3.20
Rot. Bonds3

About (1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 146627258) has the molecular formula C20H16F6N4O3 and a molecular weight of 474.36 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID146627258
Molecular FormulaC20H16F6N4O3
Molecular Weight474.36 g/mol
Exact Mass474.11
IUPAC Name(1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCn1cc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@@H]2C(=O)Nc2cc(C(F)(F)F)ccc2C#N)c(C(F)(F)F)n1
InChIInChI=1S/C20H16F6N4O3/c1-30-7-10(17(29-30)20(24,25)26)14-15(13-5-12(31)16(14)33-13)18(32)28-11-4-9(19(21,22)23)3-2-8(11)6-27/h2-4,7,12-16,31H,5H2,1H3,(H,28,32)/t12-,13+,14+,15-,16-/m0/s1
InChIKeyGKKMWYPPJBZBTH-OTJKEOIZSA-N
XLogP3.20
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 146627258) is (1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is Cn1cc([C@H]2[C@H]3O[C@H](C[C@@H]3O)[C@@H]2C(=O)Nc2cc(C(F)(F)F)ccc2C#N)c(C(F)(F)F)n1.
What is the InChIKey of (1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is GKKMWYPPJBZBTH-OTJKEOIZSA-N. The full InChI is InChI=1S/C20H16F6N4O3/c1-30-7-10(17(29-30)20(24,25)26)14-15(13-5-12(31)16(14)33-13)18(32)28-11-4-9(19(21,22)23)3-2-8(11)6-27/h2-4,7,12-16,31H,5H2,1H3,(H,28,32)/t12-,13+,14+,15-,16-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 474.36 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-N-[2-cyano-5-(trifluoromethyl)phenyl]-5-hydroxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 146627258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).