2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone

C17H18F3N3O2 — CID 122703611

IUPAC2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(C1CCN(C(=O)C(F)(F)F)CC1)N1N=CCC1c1ccccc1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)16(25)22-10-7-13(8-11-22)15(24)23-14(6-9-21-23)12-4-2-1-3-5-12/h1-5,9,13-14H,6-8,10-11H2
InChIKeyIIVRDQFOCAQQAZ-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.75
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone (PubChem CID 122703611) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone
PubChem CID122703611
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone
SMILESO=C(C1CCN(C(=O)C(F)(F)F)CC1)N1N=CCC1c1ccccc1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)16(25)22-10-7-13(8-11-22)15(24)23-14(6-9-21-23)12-4-2-1-3-5-12/h1-5,9,13-14H,6-8,10-11H2
InChIKeyIIVRDQFOCAQQAZ-UHFFFAOYSA-N
XLogP2.75
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone (CID 122703611) is 2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone is O=C(C1CCN(C(=O)C(F)(F)F)CC1)N1N=CCC1c1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is IIVRDQFOCAQQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)16(25)22-10-7-13(8-11-22)15(24)23-14(6-9-21-23)12-4-2-1-3-5-12/h1-5,9,13-14H,6-8,10-11H2.
What are the key properties of 2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 353.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 122703611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).