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

C20H27F6N5O3 — CID 155526799

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(=O)N1CCC(c2nn(C)cc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H27F6N5O3/c1-13(32)30-5-3-14(4-6-30)16-15(11-28(2)27-16)12-29-7-9-31(10-8-29)18(33)34-17(19(21,22)23)20(24,25)26/h11,14,17H,3-10,12H2,1-2H3
InChIKeyPTTJTULFJBBOCP-UHFFFAOYSA-N
MW499.46 g/mol
LogP2.89
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 155526799) has the molecular formula C20H27F6N5O3 and a molecular weight of 499.46 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID155526799
Molecular FormulaC20H27F6N5O3
Molecular Weight499.46 g/mol
Exact Mass499.20
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(=O)N1CCC(c2nn(C)cc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H27F6N5O3/c1-13(32)30-5-3-14(4-6-30)16-15(11-28(2)27-16)12-29-7-9-31(10-8-29)18(33)34-17(19(21,22)23)20(24,25)26/h11,14,17H,3-10,12H2,1-2H3
InChIKeyPTTJTULFJBBOCP-UHFFFAOYSA-N
XLogP2.89
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate (CID 155526799) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate is CC(=O)N1CCC(c2nn(C)cc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is PTTJTULFJBBOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F6N5O3/c1-13(32)30-5-3-14(4-6-30)16-15(11-28(2)27-16)12-29-7-9-31(10-8-29)18(33)34-17(19(21,22)23)20(24,25)26/h11,14,17H,3-10,12H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 499.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-(1-acetylpiperidin-4-yl)-1-methylpyrazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155526799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).