tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate

C20H28F3N3O3 — CID 164720240

IUPACtert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCN(c3ccc(O)cc3F)CC2)C(F)(F)C1
InChIInChI=1S/C20H28F3N3O3/c1-19(2,3)29-18(28)26-7-6-17(20(22,23)13-26)25-10-8-24(9-11-25)16-5-4-14(27)12-15(16)21/h4-5,12,17,27H,6-11,13H2,1-3H3
InChIKeyKEARFENMDTYDKD-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 164720240) has the molecular formula C20H28F3N3O3 and a molecular weight of 415.46 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID164720240
Molecular FormulaC20H28F3N3O3
Molecular Weight415.46 g/mol
Exact Mass415.21
IUPAC Nametert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCN(c3ccc(O)cc3F)CC2)C(F)(F)C1
InChIInChI=1S/C20H28F3N3O3/c1-19(2,3)29-18(28)26-7-6-17(20(22,23)13-26)25-10-8-24(9-11-25)16-5-4-14(27)12-15(16)21/h4-5,12,17,27H,6-11,13H2,1-3H3
InChIKeyKEARFENMDTYDKD-UHFFFAOYSA-N
XLogP3.30
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 162725814
tert-butyl (4S)-4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-3,3-difluoropiperidine-1-carboxylate
CID 164720679
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
tert-butyl (4S)-3,3-difluoro-4-[4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 169120581
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
1-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 71307673
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807
methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate
CID 137450693
tert-butyl 4-[(1S)-2,2-difluorocyclobutyl]piperazine-1-carboxylate
CID 135284315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate (CID 164720240) is tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCN(c3ccc(O)cc3F)CC2)C(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is KEARFENMDTYDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O3/c1-19(2,3)29-18(28)26-7-6-17(20(22,23)13-26)25-10-8-24(9-11-25)16-5-4-14(27)12-15(16)21/h4-5,12,17,27H,6-11,13H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 415.46 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164720240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).