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

C27H49FN4O2 — CID 164988732

IUPAC(3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCC(C)(F)CC3)CC2)C1=O
InChIInChI=1S/C27H49FN4O2/c1-20(2)18-23-25(33)32(17-11-29-23)24(19-21(3)4)26(34)31-13-7-22(8-14-31)6-12-30-15-9-27(5,28)10-16-30/h20-24,29H,6-19H2,1-5H3/t23-,24-/m0/s1
InChIKeyNDDYYODODALQEZ-ZEQRLZLVSA-N
MW480.71 g/mol
LogP3.70
Rot. Bonds9

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

(3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 164988732) has the molecular formula C27H49FN4O2 and a molecular weight of 480.71 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID164988732
Molecular FormulaC27H49FN4O2
Molecular Weight480.71 g/mol
Exact Mass480.38
IUPAC Name(3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCC(C)(F)CC3)CC2)C1=O
InChIInChI=1S/C27H49FN4O2/c1-20(2)18-23-25(33)32(17-11-29-23)24(19-21(3)4)26(34)31-13-7-22(8-14-31)6-12-30-15-9-27(5,28)10-16-30/h20-24,29H,6-19H2,1-5H3/t23-,24-/m0/s1
InChIKeyNDDYYODODALQEZ-ZEQRLZLVSA-N
XLogP3.70
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.71
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(S)-2-((S)-4-((S)-2-((S)-3-Isobutyl-2-oxopiperazin-1-yl)-4-methylpentanoyl)-3-methyl-2-oxopiperazin-1-yl)pentanediamide
CID 71664643
(6S)-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione
CID 51359787
(2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 57341082
(2S)-2-amino-N-[(2S)-1-[(3R)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 57341083
(2S)-2-amino-N-[(2S)-1-[(3S)-3-[(2-amino-2-oxoethyl)amino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 57341637
(2S)-2-amino-N-[(2S)-1-[(3S)-3-[(2-amino-2-oxoethyl)-ethylamino]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 57341638
(1S,8R,11S,18R,21S,24R)-10,11-dimethyl-21-(2-methylpropyl)-24-((S)-1-methylpropyl)-3,4,10,13,14,20,23,26,27-nonaazatetracyclo(24.4.0.03,8.013,18)triacontane-2,9,12,19,22,25-hexaone
CID 76335330
(6S)-6-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]piperazine-2,3-dione
CID 45281037
(6S)-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-6-(2-methylpropyl)piperazine-2,3-dione
CID 51359788
24-Butan-2-yl-10,11-dimethyl-21-(2-methylpropyl)-3,4,10,13,14,20,23,26,27-nonazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
CID 86576276
4-(1-Methylpiperidine-4-carbonyl)-1-piperidin-4-ylpiperazin-2-one
CID 134789946
2-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)acetamide
CID 127318912

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 164988732) is (3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-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-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC(CCN3CCC(C)(F)CC3)CC2)C1=O.
What is the InChIKey of (3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is NDDYYODODALQEZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H49FN4O2/c1-20(2)18-23-25(33)32(17-11-29-23)24(19-21(3)4)26(34)31-13-7-22(8-14-31)6-12-30-15-9-27(5,28)10-16-30/h20-24,29H,6-19H2,1-5H3/t23-,24-/m0/s1.
What are the key properties of (3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 480.71 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[4-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl]piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 164988732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).