[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone

C22H30F2N2O2 — CID 45247935

IUPAC[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H30F2N2O2/c23-20-3-1-2-19(21(20)24)14-25-9-4-16(5-10-25)18-6-11-26(15-18)22(27)17-7-12-28-13-8-17/h1-3,16-18H,4-15H2
InChIKeyPYEYMFVKYSHOIS-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.45
Rot. Bonds4

About [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone

[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 45247935) has the molecular formula C22H30F2N2O2 and a molecular weight of 392.49 g/mol. Its IUPAC name is [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID45247935
Molecular FormulaC22H30F2N2O2
Molecular Weight392.49 g/mol
Exact Mass392.23
IUPAC Name[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C22H30F2N2O2/c23-20-3-1-2-19(21(20)24)14-25-9-4-16(5-10-25)18-6-11-26(15-18)22(27)17-7-12-28-13-8-17/h1-3,16-18H,4-15H2
InChIKeyPYEYMFVKYSHOIS-UHFFFAOYSA-N
XLogP3.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 45247935) is [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is PYEYMFVKYSHOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N2O2/c23-20-3-1-2-19(21(20)24)14-25-9-4-16(5-10-25)18-6-11-26(15-18)22(27)17-7-12-28-13-8-17/h1-3,16-18H,4-15H2.
What are the key properties of [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 392.49 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 45247935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).