1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone

C17H23F3N2O — CID 170732237

IUPAC1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone
SMILESC/C=C1/C(C(F)(F)F)=CC(CN2CCC[C@H](C)C2)=CN1C(C)=O
InChIInChI=1S/C17H23F3N2O/c1-4-16-15(17(18,19)20)8-14(11-22(16)13(3)23)10-21-7-5-6-12(2)9-21/h4,8,11-12H,5-7,9-10H2,1-3H3/b16-4-/t12-/m0/s1
InChIKeyVDVHAHXYUPHRLU-BXEAHOMCSA-N
MW328.38 g/mol
LogP3.86
Rot. Bonds2

About 1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone

1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone (PubChem CID 170732237) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone
PubChem CID170732237
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone
SMILESC/C=C1/C(C(F)(F)F)=CC(CN2CCC[C@H](C)C2)=CN1C(C)=O
InChIInChI=1S/C17H23F3N2O/c1-4-16-15(17(18,19)20)8-14(11-22(16)13(3)23)10-21-7-5-6-12(2)9-21/h4,8,11-12H,5-7,9-10H2,1-3H3/b16-4-/t12-/m0/s1
InChIKeyVDVHAHXYUPHRLU-BXEAHOMCSA-N
XLogP3.86
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone?
The IUPAC name of 1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone (CID 170732237) is 1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone.
What is the SMILES notation for 1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone?
The canonical SMILES for 1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone is C/C=C1/C(C(F)(F)F)=CC(CN2CCC[C@H](C)C2)=CN1C(C)=O.
What is the InChIKey of 1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone?
The InChIKey is VDVHAHXYUPHRLU-BXEAHOMCSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-4-16-15(17(18,19)20)8-14(11-22(16)13(3)23)10-21-7-5-6-12(2)9-21/h4,8,11-12H,5-7,9-10H2,1-3H3/b16-4-/t12-/m0/s1.
What are the key properties of 1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone?
1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone has a molecular weight of 328.38 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-ethylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-1-pyridinyl]ethanone is sourced from PubChem (CID 170732237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).