1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate

C14H18F6N4O2 — CID 118098577

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCc1nn(C)cc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H18F6N4O2/c1-9-10(7-22(2)21-9)8-23-3-5-24(6-4-23)12(25)26-11(13(15,16)17)14(18,19)20/h7,11H,3-6,8H2,1-2H3
InChIKeyMFMKZRLCDKBYLU-UHFFFAOYSA-N
MW388.31 g/mol
LogP2.48
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 118098577) has the molecular formula C14H18F6N4O2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate
PubChem CID118098577
Molecular FormulaC14H18F6N4O2
Molecular Weight388.31 g/mol
Exact Mass388.13
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCc1nn(C)cc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C14H18F6N4O2/c1-9-10(7-22(2)21-9)8-23-3-5-24(6-4-23)12(25)26-11(13(15,16)17)14(18,19)20/h7,11H,3-6,8H2,1-2H3
InChIKeyMFMKZRLCDKBYLU-UHFFFAOYSA-N
XLogP2.48
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate (CID 118098577) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate is Cc1nn(C)cc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is MFMKZRLCDKBYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6N4O2/c1-9-10(7-22(2)21-9)8-23-3-5-24(6-4-23)12(25)26-11(13(15,16)17)14(18,19)20/h7,11H,3-6,8H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 388.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118098577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).