[4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate

C21H30F3N3O3 — CID 174777438

IUPAC[4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CC(N2CCCCC2)C(Nc2cccc(OC(F)(F)F)c2)N1
InChIInChI=1S/C21H30F3N3O3/c1-20(2,3)19(28)29-17-13-16(27-10-5-4-6-11-27)18(26-17)25-14-8-7-9-15(12-14)30-21(22,23)24/h7-9,12,16-18,25-26H,4-6,10-11,13H2,1-3H3
InChIKeyPVSIDZSOWHHEAT-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.09
Rot. Bonds5

About [4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate

[4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate (PubChem CID 174777438) has the molecular formula C21H30F3N3O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is [4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate
PubChem CID174777438
Molecular FormulaC21H30F3N3O3
Molecular Weight429.48 g/mol
Exact Mass429.22
IUPAC Name[4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CC(N2CCCCC2)C(Nc2cccc(OC(F)(F)F)c2)N1
InChIInChI=1S/C21H30F3N3O3/c1-20(2,3)19(28)29-17-13-16(27-10-5-4-6-11-27)18(26-17)25-14-8-7-9-15(12-14)30-21(22,23)24/h7-9,12,16-18,25-26H,4-6,10-11,13H2,1-3H3
InChIKeyPVSIDZSOWHHEAT-UHFFFAOYSA-N
XLogP4.09
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-piperidin-1-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
CID 90404822
(3S)-4-piperidin-1-yl-N-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
CID 162593417
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 75394664
2-(3-piperidin-1-ylcyclobutyl)-1-[3-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 120663019
tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 156743217
tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate
CID 90406004
8-methyl-N-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 43131680
2,2-dimethyl-3-[3-(trifluoromethoxy)anilino]cyclobutan-1-ol
CID 112633237
(3S)-1-(2-methylpropanoyl)-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 51937786
(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethoxy)phenyl]cyclohexan-1-ol
CID 153367461

Frequently Asked Questions

What is the IUPAC name of [4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate (CID 174777438) is [4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CC(N2CCCCC2)C(Nc2cccc(OC(F)(F)F)c2)N1.
What is the InChIKey of [4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
The InChIKey is PVSIDZSOWHHEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O3/c1-20(2,3)19(28)29-17-13-16(27-10-5-4-6-11-27)18(26-17)25-14-8-7-9-15(12-14)30-21(22,23)24/h7-9,12,16-18,25-26H,4-6,10-11,13H2,1-3H3.
What are the key properties of [4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate?
[4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate has a molecular weight of 429.48 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-piperidin-1-yl-5-[3-(trifluoromethoxy)anilino]pyrrolidin-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174777438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).