(3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C26H46F2N4O2 — CID 138685754

IUPAC(3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC(CCN2CCC(F)(F)CC2)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C26H46F2N4O2/c1-19(2)17-22-24(33)32(16-10-29-22)23(18-20(3)4)25(34)31-12-6-21(7-13-31)5-11-30-14-8-26(27,28)9-15-30/h19-23,29H,5-18H2,1-4H3/t22-,23?/m0/s1
InChIKeyGIYCMPMHIBWPNC-NQCNTLBGSA-N
MW484.68 g/mol
LogP3.61
Rot. Bonds9

About (3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685754) has the molecular formula C26H46F2N4O2 and a molecular weight of 484.68 g/mol. Its IUPAC name is (3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685754
Molecular FormulaC26H46F2N4O2
Molecular Weight484.68 g/mol
Exact Mass484.36
IUPAC Name(3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC(CCN2CCC(F)(F)CC2)CC1)N1CCN[C@@H](CC(C)C)C1=O
InChIInChI=1S/C26H46F2N4O2/c1-19(2)17-22-24(33)32(16-10-29-22)23(18-20(3)4)25(34)31-12-6-21(7-13-31)5-11-30-14-8-26(27,28)9-15-30/h19-23,29H,5-18H2,1-4H3/t22-,23?/m0/s1
InChIKeyGIYCMPMHIBWPNC-NQCNTLBGSA-N
XLogP3.61
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685754) is (3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)CC(C(=O)N1CCC(CCN2CCC(F)(F)CC2)CC1)N1CCN[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is GIYCMPMHIBWPNC-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H46F2N4O2/c1-19(2)17-22-24(33)32(16-10-29-22)23(18-20(3)4)25(34)31-12-6-21(7-13-31)5-11-30-14-8-26(27,28)9-15-30/h19-23,29H,5-18H2,1-4H3/t22-,23?/m0/s1.
What are the key properties of (3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 484.68 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).