tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate

C21H25F4N3O2 — CID 155674400

IUPACtert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25F4N3O2/c1-20(2,3)30-19(29)27-10-8-14(9-11-27)12-17-13-18(21(23,24)25)26-28(17)16-6-4-15(22)5-7-16/h4-7,13-14H,8-12H2,1-3H3
InChIKeyVIONRMCIQWAINS-UHFFFAOYSA-N
MW427.44 g/mol
LogP5.22
Rot. Bonds3

About tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate (PubChem CID 155674400) has the molecular formula C21H25F4N3O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate
PubChem CID155674400
Molecular FormulaC21H25F4N3O2
Molecular Weight427.44 g/mol
Exact Mass427.19
IUPAC Nametert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25F4N3O2/c1-20(2,3)30-19(29)27-10-8-14(9-11-27)12-17-13-18(21(23,24)25)26-28(17)16-6-4-15(22)5-7-16/h4-7,13-14H,8-12H2,1-3H3
InChIKeyVIONRMCIQWAINS-UHFFFAOYSA-N
XLogP5.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 118166974
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CID 67976230
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
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tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
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tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
CID 166812304
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl 4-[4-[[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 10121032
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate (CID 155674400) is tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate?
The InChIKey is VIONRMCIQWAINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O2/c1-20(2,3)30-19(29)27-10-8-14(9-11-27)12-17-13-18(21(23,24)25)26-28(17)16-6-4-15(22)5-7-16/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate has a molecular weight of 427.44 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155674400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).