2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine

C16H16F3N3O2 — CID 99837649

IUPAC2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine
SMILESFC(F)(F)Oc1ccc(N2CC[C@@H](OCc3ccncc3)C2)nc1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)24-13-1-2-15(21-9-13)22-8-5-14(10-22)23-11-12-3-6-20-7-4-12/h1-4,6-7,9,14H,5,8,10-11H2/t14-/m1/s1
InChIKeyZZVUXCICJBSSBA-CQSZACIVSA-N
MW339.32 g/mol
LogP3.17
Rot. Bonds5

About 2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine

2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine (PubChem CID 99837649) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine.

Molecular Properties

Compound Name2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine
PubChem CID99837649
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine
SMILESFC(F)(F)Oc1ccc(N2CC[C@@H](OCc3ccncc3)C2)nc1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)24-13-1-2-15(21-9-13)22-8-5-14(10-22)23-11-12-3-6-20-7-4-12/h1-4,6-7,9,14H,5,8,10-11H2/t14-/m1/s1
InChIKeyZZVUXCICJBSSBA-CQSZACIVSA-N
XLogP3.17
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine?
The IUPAC name of 2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine (CID 99837649) is 2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine.
What is the SMILES notation for 2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine?
The canonical SMILES for 2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine is FC(F)(F)Oc1ccc(N2CC[C@@H](OCc3ccncc3)C2)nc1.
What is the InChIKey of 2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine?
The InChIKey is ZZVUXCICJBSSBA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c17-16(18,19)24-13-1-2-15(21-9-13)22-8-5-14(10-22)23-11-12-3-6-20-7-4-12/h1-4,6-7,9,14H,5,8,10-11H2/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine?
2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine has a molecular weight of 339.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethoxy)pyridine is sourced from PubChem (CID 99837649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).