(3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

C16H24F3N5O — CID 97343956

IUPAC(3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCn1nccc1CN1CCN([C@H]2CCCN(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C16H24F3N5O/c1-21-13(4-5-20-21)11-22-7-9-23(10-8-22)14-3-2-6-24(15(14)25)12-16(17,18)19/h4-5,14H,2-3,6-12H2,1H3/t14-/m0/s1
InChIKeyWCBJYDGPXHGUPU-AWEZNQCLSA-N
MW359.40 g/mol
LogP1.09
Rot. Bonds4

About (3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

(3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 97343956) has the molecular formula C16H24F3N5O and a molecular weight of 359.40 g/mol. Its IUPAC name is (3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID97343956
Molecular FormulaC16H24F3N5O
Molecular Weight359.40 g/mol
Exact Mass359.19
IUPAC Name(3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCn1nccc1CN1CCN([C@H]2CCCN(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C16H24F3N5O/c1-21-13(4-5-20-21)11-22-7-9-23(10-8-22)14-3-2-6-24(15(14)25)12-16(17,18)19/h4-5,14H,2-3,6-12H2,1H3/t14-/m0/s1
InChIKeyWCBJYDGPXHGUPU-AWEZNQCLSA-N
XLogP1.09
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of (3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 97343956) is (3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for (3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is Cn1nccc1CN1CCN([C@H]2CCCN(CC(F)(F)F)C2=O)CC1.
What is the InChIKey of (3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is WCBJYDGPXHGUPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24F3N5O/c1-21-13(4-5-20-21)11-22-7-9-23(10-8-22)14-3-2-6-24(15(14)25)12-16(17,18)19/h4-5,14H,2-3,6-12H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
(3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 359.40 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(2-methylpyrazol-3-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 97343956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).