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

C27H48F2N4O2 — CID 138685873

IUPAC(3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC(CCN2CCC(F)(F)CC2)CC1)N1CCN(C)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C27H48F2N4O2/c1-20(2)18-23-26(35)33(17-16-30(23)5)24(19-21(3)4)25(34)32-12-7-22(8-13-32)6-11-31-14-9-27(28,29)10-15-31/h20-24H,6-19H2,1-5H3/t23-,24?/m0/s1
InChIKeyMHZVXSLBMKCVNN-UXMRNZNESA-N
MW498.70 g/mol
LogP3.95
Rot. Bonds9

About (3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-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]-4-methyl-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685873) has the molecular formula C27H48F2N4O2 and a molecular weight of 498.70 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]-4-methyl-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]-4-methyl-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685873
Molecular FormulaC27H48F2N4O2
Molecular Weight498.70 g/mol
Exact Mass498.37
IUPAC Name(3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC(C(=O)N1CCC(CCN2CCC(F)(F)CC2)CC1)N1CCN(C)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C27H48F2N4O2/c1-20(2)18-23-26(35)33(17-16-30(23)5)24(19-21(3)4)25(34)32-12-7-22(8-13-32)6-11-31-14-9-27(28,29)10-15-31/h20-24H,6-19H2,1-5H3/t23-,24?/m0/s1
InChIKeyMHZVXSLBMKCVNN-UXMRNZNESA-N
XLogP3.95
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.70
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]-4-methyl-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]-4-methyl-3-(2-methylpropyl)piperazin-2-one (CID 138685873) is (3S)-1-[1-[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-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]-4-methyl-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]-4-methyl-3-(2-methylpropyl)piperazin-2-one is CC(C)CC(C(=O)N1CCC(CCN2CCC(F)(F)CC2)CC1)N1CCN(C)[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]-4-methyl-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is MHZVXSLBMKCVNN-UXMRNZNESA-N. The full InChI is InChI=1S/C27H48F2N4O2/c1-20(2)18-23-26(35)33(17-16-30(23)5)24(19-21(3)4)25(34)32-12-7-22(8-13-32)6-11-31-14-9-27(28,29)10-15-31/h20-24H,6-19H2,1-5H3/t23-,24?/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]-4-methyl-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]-4-methyl-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 498.70 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 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]-4-methyl-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).