2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone

C19H25F3N4O2 — CID 131685566

IUPAC2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@H]1OC[C@H]2CN(c3cc(C(F)(F)F)ncn3)CC[C@H]21)N1CCCCC1
InChIInChI=1S/C19H25F3N4O2/c20-19(21,22)16-9-17(24-12-23-16)26-7-4-14-13(10-26)11-28-15(14)8-18(27)25-5-2-1-3-6-25/h9,12-15H,1-8,10-11H2/t13-,14-,15+/m1/s1
InChIKeyNUYFSYYLWUEYPH-KFWWJZLASA-N
MW398.43 g/mol
LogP2.74
Rot. Bonds3

About 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone

2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 131685566) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone
PubChem CID131685566
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@@H]1OC[C@H]2CN(c3cc(C(F)(F)F)ncn3)CC[C@H]21)N1CCCCC1
InChIInChI=1S/C19H25F3N4O2/c20-19(21,22)16-9-17(24-12-23-16)26-7-4-14-13(10-26)11-28-15(14)8-18(27)25-5-2-1-3-6-25/h9,12-15H,1-8,10-11H2/t13-,14-,15+/m1/s1
InChIKeyNUYFSYYLWUEYPH-KFWWJZLASA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone (CID 131685566) is 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone is O=C(C[C@@H]1OC[C@H]2CN(c3cc(C(F)(F)F)ncn3)CC[C@H]21)N1CCCCC1.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is NUYFSYYLWUEYPH-KFWWJZLASA-N. The full InChI is InChI=1S/C19H25F3N4O2/c20-19(21,22)16-9-17(24-12-23-16)26-7-4-14-13(10-26)11-28-15(14)8-18(27)25-5-2-1-3-6-25/h9,12-15H,1-8,10-11H2/t13-,14-,15+/m1/s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone?
2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 398.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 131685566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).