1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one

C20H28F2N2O2 — CID 45214617

IUPAC1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C20H28F2N2O2/c1-26-12-8-19(25)24-11-7-16(14-24)15-5-9-23(10-6-15)13-17-3-2-4-18(21)20(17)22/h2-4,15-16H,5-14H2,1H3
InChIKeyZQTLXFNHDBSCSM-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.06
Rot. Bonds6

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

1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one (PubChem CID 45214617) has the molecular formula C20H28F2N2O2 and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one
PubChem CID45214617
Molecular FormulaC20H28F2N2O2
Molecular Weight366.45 g/mol
Exact Mass366.21
IUPAC Name1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C20H28F2N2O2/c1-26-12-8-19(25)24-11-7-16(14-24)15-5-9-23(10-6-15)13-17-3-2-4-18(21)20(17)22/h2-4,15-16H,5-14H2,1H3
InChIKeyZQTLXFNHDBSCSM-UHFFFAOYSA-N
XLogP3.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one (CID 45214617) is 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC(C2CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is ZQTLXFNHDBSCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O2/c1-26-12-8-19(25)24-11-7-16(14-24)15-5-9-23(10-6-15)13-17-3-2-4-18(21)20(17)22/h2-4,15-16H,5-14H2,1H3.
What are the key properties of 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one?
1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 366.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 45214617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).