tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate

C19H24ClF2N3O3 — CID 134373413

IUPACtert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C19H24ClF2N3O3/c1-18(2,3)28-17(27)25-6-4-12(5-7-25)19(21,22)16(26)14-9-13(20)8-11-10-23-24-15(11)14/h8-10,12,16,26H,4-7H2,1-3H3,(H,23,24)
InChIKeyCJSHABRMPKYSDF-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate

tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate (PubChem CID 134373413) has the molecular formula C19H24ClF2N3O3 and a molecular weight of 415.87 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate
PubChem CID134373413
Molecular FormulaC19H24ClF2N3O3
Molecular Weight415.87 g/mol
Exact Mass415.15
IUPAC Nametert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C19H24ClF2N3O3/c1-18(2,3)28-17(27)25-6-4-12(5-7-25)19(21,22)16(26)14-9-13(20)8-11-10-23-24-15(11)14/h8-10,12,16,26H,4-7H2,1-3H3,(H,23,24)
InChIKeyCJSHABRMPKYSDF-UHFFFAOYSA-N
XLogP4.53
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate (CID 134373413) is tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(F)(F)C(O)c2cc(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate?
The InChIKey is CJSHABRMPKYSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF2N3O3/c1-18(2,3)28-17(27)25-6-4-12(5-7-25)19(21,22)16(26)14-9-13(20)8-11-10-23-24-15(11)14/h8-10,12,16,26H,4-7H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate has a molecular weight of 415.87 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 134373413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).