1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C14H20F3N3O2 — CID 95603241

IUPAC1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCc1cnn(C[C@@H]2CCCCN2C(=O)COCC(F)(F)F)c1
InChIInChI=1S/C14H20F3N3O2/c1-11-6-18-19(7-11)8-12-4-2-3-5-20(12)13(21)9-22-10-14(15,16)17/h6-7,12H,2-5,8-10H2,1H3/t12-/m0/s1
InChIKeyCJVONNAYOBLDPI-LBPRGKRZSA-N
MW319.33 g/mol
LogP2.15
Rot. Bonds5

About 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 95603241) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID95603241
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESCc1cnn(C[C@@H]2CCCCN2C(=O)COCC(F)(F)F)c1
InChIInChI=1S/C14H20F3N3O2/c1-11-6-18-19(7-11)8-12-4-2-3-5-20(12)13(21)9-22-10-14(15,16)17/h6-7,12H,2-5,8-10H2,1H3/t12-/m0/s1
InChIKeyCJVONNAYOBLDPI-LBPRGKRZSA-N
XLogP2.15
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 95603241) is 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is Cc1cnn(C[C@@H]2CCCCN2C(=O)COCC(F)(F)F)c1.
What is the InChIKey of 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is CJVONNAYOBLDPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-11-6-18-19(7-11)8-12-4-2-3-5-20(12)13(21)9-22-10-14(15,16)17/h6-7,12H,2-5,8-10H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 319.33 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 95603241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).