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

C22H28F3N3O3 — CID 126676796

IUPACtert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(Cn3ncc(CO)c3C(F)(F)F)c2)CC1
InChIInChI=1S/C22H28F3N3O3/c1-21(2,3)31-20(30)27-9-7-16(8-10-27)17-6-4-5-15(11-17)13-28-19(22(23,24)25)18(14-29)12-26-28/h4-6,11-12,16,29H,7-10,13-14H2,1-3H3
InChIKeyZWKHVVOEQZGHOH-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.56
Rot. Bonds4

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

tert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate (PubChem CID 126676796) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate
PubChem CID126676796
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Nametert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(Cn3ncc(CO)c3C(F)(F)F)c2)CC1
InChIInChI=1S/C22H28F3N3O3/c1-21(2,3)31-20(30)27-9-7-16(8-10-27)17-6-4-5-15(11-17)13-28-19(22(23,24)25)18(14-29)12-26-28/h4-6,11-12,16,29H,7-10,13-14H2,1-3H3
InChIKeyZWKHVVOEQZGHOH-UHFFFAOYSA-N
XLogP4.56
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate (CID 126676796) is tert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(Cn3ncc(CO)c3C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate?
The InChIKey is ZWKHVVOEQZGHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-21(2,3)31-20(30)27-9-7-16(8-10-27)17-6-4-5-15(11-17)13-28-19(22(23,24)25)18(14-29)12-26-28/h4-6,11-12,16,29H,7-10,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate has a molecular weight of 439.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-(hydroxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 126676796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).