1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C14H16F3N5O — CID 95313726

IUPAC1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCC[C@H](n2ccnc2)C1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)12-3-6-22(19-12)9-13(23)20-5-1-2-11(8-20)21-7-4-18-10-21/h3-4,6-7,10-11H,1-2,5,8-9H2/t11-/m0/s1
InChIKeyZEQKFNNUPPXRJH-NSHDSACASA-N
MW327.31 g/mol
LogP1.96
Rot. Bonds3

About 1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 95313726) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID95313726
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCC[C@H](n2ccnc2)C1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)12-3-6-22(19-12)9-13(23)20-5-1-2-11(8-20)21-7-4-18-10-21/h3-4,6-7,10-11H,1-2,5,8-9H2/t11-/m0/s1
InChIKeyZEQKFNNUPPXRJH-NSHDSACASA-N
XLogP1.96
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 95313726) is 1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1CCC[C@H](n2ccnc2)C1.
What is the InChIKey of 1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is ZEQKFNNUPPXRJH-NSHDSACASA-N. The full InChI is InChI=1S/C14H16F3N5O/c15-14(16,17)12-3-6-22(19-12)9-13(23)20-5-1-2-11(8-20)21-7-4-18-10-21/h3-4,6-7,10-11H,1-2,5,8-9H2/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 327.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 95313726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).