1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C16H20F3N5O — CID 125006199

IUPAC1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cn(C)c([C@H]2CCCN(C(=O)Cn3ccc(C(F)(F)F)n3)C2)n1
InChIInChI=1S/C16H20F3N5O/c1-11-8-22(2)15(20-11)12-4-3-6-23(9-12)14(25)10-24-7-5-13(21-24)16(17,18)19/h5,7-8,12H,3-4,6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyUEMPNGINVBUBSL-LBPRGKRZSA-N
MW355.36 g/mol
LogP2.35
Rot. Bonds3

About 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 125006199) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID125006199
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cn(C)c([C@H]2CCCN(C(=O)Cn3ccc(C(F)(F)F)n3)C2)n1
InChIInChI=1S/C16H20F3N5O/c1-11-8-22(2)15(20-11)12-4-3-6-23(9-12)14(25)10-24-7-5-13(21-24)16(17,18)19/h5,7-8,12H,3-4,6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyUEMPNGINVBUBSL-LBPRGKRZSA-N
XLogP2.35
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 125006199) is 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cn(C)c([C@H]2CCCN(C(=O)Cn3ccc(C(F)(F)F)n3)C2)n1.
What is the InChIKey of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is UEMPNGINVBUBSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F3N5O/c1-11-8-22(2)15(20-11)12-4-3-6-23(9-12)14(25)10-24-7-5-13(21-24)16(17,18)19/h5,7-8,12H,3-4,6,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 355.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 125006199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).