tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate

C23H27F3N2O4 — CID 118958573

IUPACtert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CCN(c2cc(F)c(F)c(Oc3cccc(F)c3)c2)CC1
InChIInChI=1S/C23H27F3N2O4/c1-22(2,3)32-21(29)27-14-23(30)7-9-28(10-8-23)16-12-18(25)20(26)19(13-16)31-17-6-4-5-15(24)11-17/h4-6,11-13,30H,7-10,14H2,1-3H3,(H,27,29)
InChIKeyIESNTCPNRYVNBH-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate (PubChem CID 118958573) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
PubChem CID118958573
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Nametert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CCN(c2cc(F)c(F)c(Oc3cccc(F)c3)c2)CC1
InChIInChI=1S/C23H27F3N2O4/c1-22(2,3)32-21(29)27-14-23(30)7-9-28(10-8-23)16-12-18(25)20(26)19(13-16)31-17-6-4-5-15(24)11-17/h4-6,11-13,30H,7-10,14H2,1-3H3,(H,27,29)
InChIKeyIESNTCPNRYVNBH-UHFFFAOYSA-N
XLogP4.75
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate (CID 118958573) is tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(O)CCN(c2cc(F)c(F)c(Oc3cccc(F)c3)c2)CC1.
What is the InChIKey of tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate?
The InChIKey is IESNTCPNRYVNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-22(2,3)32-21(29)27-14-23(30)7-9-28(10-8-23)16-12-18(25)20(26)19(13-16)31-17-6-4-5-15(24)11-17/h4-6,11-13,30H,7-10,14H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate has a molecular weight of 452.47 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 118958573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).