(1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C20H15ClF6N2O3 — CID 146627637

IUPAC(1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)n1)[C@@H]1[C@@H](c2cccc(C(F)(F)F)c2)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C20H15ClF6N2O3/c21-17-10(20(25,26)27)4-5-13(28-17)29-18(31)15-12-7-11(30)16(32-12)14(15)8-2-1-3-9(6-8)19(22,23)24/h1-6,11-12,14-16,30H,7H2,(H,28,29,31)/t11-,12+,14+,15-,16-/m0/s1
InChIKeyOURSPUYWWBBMMC-RIMJYPKNSA-N
MW480.79 g/mol
LogP4.64
Rot. Bonds3

About (1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 146627637) has the molecular formula C20H15ClF6N2O3 and a molecular weight of 480.79 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID146627637
Molecular FormulaC20H15ClF6N2O3
Molecular Weight480.79 g/mol
Exact Mass480.07
IUPAC Name(1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)n1)[C@@H]1[C@@H](c2cccc(C(F)(F)F)c2)[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C20H15ClF6N2O3/c21-17-10(20(25,26)27)4-5-13(28-17)29-18(31)15-12-7-11(30)16(32-12)14(15)8-2-1-3-9(6-8)19(22,23)24/h1-6,11-12,14-16,30H,7H2,(H,28,29,31)/t11-,12+,14+,15-,16-/m0/s1
InChIKeyOURSPUYWWBBMMC-RIMJYPKNSA-N
XLogP4.64
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.79
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 146627637) is (1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(Cl)n1)[C@@H]1[C@@H](c2cccc(C(F)(F)F)c2)[C@H]2O[C@@H]1C[C@@H]2O.
What is the InChIKey of (1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OURSPUYWWBBMMC-RIMJYPKNSA-N. The full InChI is InChI=1S/C20H15ClF6N2O3/c21-17-10(20(25,26)27)4-5-13(28-17)29-18(31)15-12-7-11(30)16(32-12)14(15)8-2-1-3-9(6-8)19(22,23)24/h1-6,11-12,14-16,30H,7H2,(H,28,29,31)/t11-,12+,14+,15-,16-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 480.79 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-hydroxy-3-[3-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 146627637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).