2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone

C15H19F6N3O — CID 130388040

IUPAC2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccnn1C(C)(C)C(F)(F)F
InChIInChI=1S/C15H19F6N3O/c1-9-8-23(12(25)14(16,17)18)7-5-10(9)11-4-6-22-24(11)13(2,3)15(19,20)21/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyDLMPUGMQPGUJOT-ZJUUUORDSA-N
MW371.33 g/mol
LogP3.69
Rot. Bonds2

About 2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 130388040) has the molecular formula C15H19F6N3O and a molecular weight of 371.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone
PubChem CID130388040
Molecular FormulaC15H19F6N3O
Molecular Weight371.33 g/mol
Exact Mass371.14
IUPAC Name2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccnn1C(C)(C)C(F)(F)F
InChIInChI=1S/C15H19F6N3O/c1-9-8-23(12(25)14(16,17)18)7-5-10(9)11-4-6-22-24(11)13(2,3)15(19,20)21/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyDLMPUGMQPGUJOT-ZJUUUORDSA-N
XLogP3.69
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone (CID 130388040) is 2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone is C[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccnn1C(C)(C)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is DLMPUGMQPGUJOT-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H19F6N3O/c1-9-8-23(12(25)14(16,17)18)7-5-10(9)11-4-6-22-24(11)13(2,3)15(19,20)21/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 371.33 g/mol, XLogP of 3.69, 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-[(3S,4S)-3-methyl-4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 130388040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).