ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate

C20H31F3N4O4 — CID 59843232

IUPACethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1C1CCN(CCN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31F3N4O4/c1-6-30-17(28)15-13-16(20(21,22)23)24-27(15)14-7-9-26(10-8-14)12-11-25(5)18(29)31-19(2,3)4/h13-14H,6-12H2,1-5H3
InChIKeyASHBGXZLIJPZEZ-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.58
Rot. Bonds6

About ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate

ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 59843232) has the molecular formula C20H31F3N4O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID59843232
Molecular FormulaC20H31F3N4O4
Molecular Weight448.49 g/mol
Exact Mass448.23
IUPAC Nameethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)nn1C1CCN(CCN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31F3N4O4/c1-6-30-17(28)15-13-16(20(21,22)23)24-27(15)14-7-9-26(10-8-14)12-11-25(5)18(29)31-19(2,3)4/h13-14H,6-12H2,1-5H3
InChIKeyASHBGXZLIJPZEZ-UHFFFAOYSA-N
XLogP3.58
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 59843232) is ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(C(F)(F)F)nn1C1CCN(CCN(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is ASHBGXZLIJPZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O4/c1-6-30-17(28)15-13-16(20(21,22)23)24-27(15)14-7-9-26(10-8-14)12-11-25(5)18(29)31-19(2,3)4/h13-14H,6-12H2,1-5H3.
What are the key properties of ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 59843232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).