(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine

C25H24F3N3O3S — CID 46902476

IUPAC(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine
SMILESCN1OC[C@@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)[C@H](c3ccc(-c4cccnc4)cc3)C[C@@H]21
InChIInChI=1S/C25H24F3N3O3S/c1-30-23-13-24(18-9-7-17(8-10-18)19-4-3-11-29-14-19)31(15-20(23)16-34-30)35(32,33)22-6-2-5-21(12-22)25(26,27)28/h2-12,14,20,23-24H,13,15-16H2,1H3/t20-,23-,24-/m0/s1
InChIKeyVQVUYOSEFHKNED-OYDLWJJNSA-N
MW503.55 g/mol
LogP4.76
Rot. Bonds4

About (3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine

(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine (PubChem CID 46902476) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is (3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine
PubChem CID46902476
Molecular FormulaC25H24F3N3O3S
Molecular Weight503.55 g/mol
Exact Mass503.15
IUPAC Name(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine
SMILESCN1OC[C@@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)[C@H](c3ccc(-c4cccnc4)cc3)C[C@@H]21
InChIInChI=1S/C25H24F3N3O3S/c1-30-23-13-24(18-9-7-17(8-10-18)19-4-3-11-29-14-19)31(15-20(23)16-34-30)35(32,33)22-6-2-5-21(12-22)25(26,27)28/h2-12,14,20,23-24H,13,15-16H2,1H3/t20-,23-,24-/m0/s1
InChIKeyVQVUYOSEFHKNED-OYDLWJJNSA-N
XLogP4.76
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
The IUPAC name of (3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine (CID 46902476) is (3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine.
What is the SMILES notation for (3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
The canonical SMILES for (3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine is CN1OC[C@@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)[C@H](c3ccc(-c4cccnc4)cc3)C[C@@H]21.
What is the InChIKey of (3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
The InChIKey is VQVUYOSEFHKNED-OYDLWJJNSA-N. The full InChI is InChI=1S/C25H24F3N3O3S/c1-30-23-13-24(18-9-7-17(8-10-18)19-4-3-11-29-14-19)31(15-20(23)16-34-30)35(32,33)22-6-2-5-21(12-22)25(26,27)28/h2-12,14,20,23-24H,13,15-16H2,1H3/t20-,23-,24-/m0/s1.
What are the key properties of (3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine?
(3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine has a molecular weight of 503.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-1-methyl-6-(4-pyridin-3-ylphenyl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridine is sourced from PubChem (CID 46902476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).