(3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C18H23F3N4O2 — CID 164631620

IUPAC(3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@H]2CN(c3ncccc3C(F)(F)F)C[C@H]2N1CCN1CCCCC1
InChIInChI=1S/C18H23F3N4O2/c19-18(20,21)13-5-4-6-22-16(13)24-11-14-15(12-24)27-17(26)25(14)10-9-23-7-2-1-3-8-23/h4-6,14-15H,1-3,7-12H2/t14-,15+/m1/s1
InChIKeyNBSYZHUFPUUBKO-CABCVRRESA-N
MW384.40 g/mol
LogP2.60
Rot. Bonds4

About (3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 164631620) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is (3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID164631620
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name(3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@H]2CN(c3ncccc3C(F)(F)F)C[C@H]2N1CCN1CCCCC1
InChIInChI=1S/C18H23F3N4O2/c19-18(20,21)13-5-4-6-22-16(13)24-11-14-15(12-24)27-17(26)25(14)10-9-23-7-2-1-3-8-23/h4-6,14-15H,1-3,7-12H2/t14-,15+/m1/s1
InChIKeyNBSYZHUFPUUBKO-CABCVRRESA-N
XLogP2.60
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 164631620) is (3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@H]2CN(c3ncccc3C(F)(F)F)C[C@H]2N1CCN1CCCCC1.
What is the InChIKey of (3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is NBSYZHUFPUUBKO-CABCVRRESA-N. The full InChI is InChI=1S/C18H23F3N4O2/c19-18(20,21)13-5-4-6-22-16(13)24-11-14-15(12-24)27-17(26)25(14)10-9-23-7-2-1-3-8-23/h4-6,14-15H,1-3,7-12H2/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 384.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(2-piperidin-1-ylethyl)-5-[3-(trifluoromethyl)-2-pyridinyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 164631620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).