(4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone

C20H28F2N2O2 — CID 90685177

IUPAC(4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone
SMILESCC1CCCN1CCCOc1ccccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C20H28F2N2O2/c1-16-6-4-11-23(16)12-5-15-26-18-8-3-2-7-17(18)19(25)24-13-9-20(21,22)10-14-24/h2-3,7-8,16H,4-6,9-15H2,1H3
InChIKeyDKFXVSWIGXBOCR-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.81
Rot. Bonds6

About (4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone

(4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone (PubChem CID 90685177) has the molecular formula C20H28F2N2O2 and a molecular weight of 366.45 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone
PubChem CID90685177
Molecular FormulaC20H28F2N2O2
Molecular Weight366.45 g/mol
Exact Mass366.21
IUPAC Name(4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone
SMILESCC1CCCN1CCCOc1ccccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C20H28F2N2O2/c1-16-6-4-11-23(16)12-5-15-26-18-8-3-2-7-17(18)19(25)24-13-9-20(21,22)10-14-24/h2-3,7-8,16H,4-6,9-15H2,1H3
InChIKeyDKFXVSWIGXBOCR-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone (CID 90685177) is (4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone is CC1CCCN1CCCOc1ccccc1C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone?
The InChIKey is DKFXVSWIGXBOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O2/c1-16-6-4-11-23(16)12-5-15-26-18-8-3-2-7-17(18)19(25)24-13-9-20(21,22)10-14-24/h2-3,7-8,16H,4-6,9-15H2,1H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone?
(4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone has a molecular weight of 366.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanone is sourced from PubChem (CID 90685177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).