1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine

C18H35FN4 — CID 163702007

IUPAC1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine
SMILESC[C@H](C[C@@H]1CCN1C)N1CCN(CC2(F)CCN(C)CC2)CC1
InChIInChI=1S/C18H35FN4/c1-16(14-17-4-7-21(17)3)23-12-10-22(11-13-23)15-18(19)5-8-20(2)9-6-18/h16-17H,4-15H2,1-3H3/t16-,17+/m1/s1
InChIKeyKBVDCXCDXORJDW-SJORKVTESA-N
MW326.50 g/mol
LogP1.52
Rot. Bonds5

About 1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine

1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine (PubChem CID 163702007) has the molecular formula C18H35FN4 and a molecular weight of 326.50 g/mol. Its IUPAC name is 1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine.

Molecular Properties

Compound Name1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine
PubChem CID163702007
Molecular FormulaC18H35FN4
Molecular Weight326.50 g/mol
Exact Mass326.28
IUPAC Name1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine
SMILESC[C@H](C[C@@H]1CCN1C)N1CCN(CC2(F)CCN(C)CC2)CC1
InChIInChI=1S/C18H35FN4/c1-16(14-17-4-7-21(17)3)23-12-10-22(11-13-23)15-18(19)5-8-20(2)9-6-18/h16-17H,4-15H2,1-3H3/t16-,17+/m1/s1
InChIKeyKBVDCXCDXORJDW-SJORKVTESA-N
XLogP1.52
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine?
The IUPAC name of 1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine (CID 163702007) is 1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine.
What is the SMILES notation for 1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine?
The canonical SMILES for 1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine is C[C@H](C[C@@H]1CCN1C)N1CCN(CC2(F)CCN(C)CC2)CC1.
What is the InChIKey of 1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine?
The InChIKey is KBVDCXCDXORJDW-SJORKVTESA-N. The full InChI is InChI=1S/C18H35FN4/c1-16(14-17-4-7-21(17)3)23-12-10-22(11-13-23)15-18(19)5-8-20(2)9-6-18/h16-17H,4-15H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine?
1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine has a molecular weight of 326.50 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-4-[(2R)-1-[(2S)-1-methylazetidin-2-yl]propan-2-yl]piperazine is sourced from PubChem (CID 163702007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).