ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C24H32F3N3O2 — CID 25295504

IUPACethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCCn1ncc(CN2CCC(Cc3cccc(C(F)(F)F)c3)(C(=O)OCC)CC2)c1C
InChIInChI=1S/C24H32F3N3O2/c1-4-11-30-18(3)20(16-28-30)17-29-12-9-23(10-13-29,22(31)32-5-2)15-19-7-6-8-21(14-19)24(25,26)27/h6-8,14,16H,4-5,9-13,15,17H2,1-3H3
InChIKeyVCZIPGYVQPBLDN-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.01
Rot. Bonds8

About ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 25295504) has the molecular formula C24H32F3N3O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID25295504
Molecular FormulaC24H32F3N3O2
Molecular Weight451.53 g/mol
Exact Mass451.24
IUPAC Nameethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCCn1ncc(CN2CCC(Cc3cccc(C(F)(F)F)c3)(C(=O)OCC)CC2)c1C
InChIInChI=1S/C24H32F3N3O2/c1-4-11-30-18(3)20(16-28-30)17-29-12-9-23(10-13-29,22(31)32-5-2)15-19-7-6-8-21(14-19)24(25,26)27/h6-8,14,16H,4-5,9-13,15,17H2,1-3H3
InChIKeyVCZIPGYVQPBLDN-UHFFFAOYSA-N
XLogP5.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16187284
ethyl 1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 16187571
ethyl 3-(2-methylbenzyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinecarboxylate
CID 16187578
ethyl 3-benzyl-1-[3-(1H-pyrazol-1-yl)propyl]piperidine-3-carboxylate
CID 16187638
ethyl 3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxylate
CID 16188448
ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16188927
ethyl 1-[3-(1H-pyrazol-1-yl)propyl]-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylate
CID 16189023
ethyl 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate
CID 16189200
ethyl 4-(4-chlorobenzyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate
CID 16190369
ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16190374
ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)piperidine-4-carboxylate
CID 16190624
ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 16190634

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 25295504) is ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCCn1ncc(CN2CCC(Cc3cccc(C(F)(F)F)c3)(C(=O)OCC)CC2)c1C.
What is the InChIKey of ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is VCZIPGYVQPBLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2/c1-4-11-30-18(3)20(16-28-30)17-29-12-9-23(10-13-29,22(31)32-5-2)15-19-7-6-8-21(14-19)24(25,26)27/h6-8,14,16H,4-5,9-13,15,17H2,1-3H3.
What are the key properties of ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 25295504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).