tert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate

C25H32F3NO5 — CID 23078147

IUPACtert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate
SMILESCOCC(CO)(CCCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32F3NO5/c1-23(2,3)34-22(31)29-24(16-30,17-32-4)14-6-7-18-10-12-20(13-11-18)33-21-9-5-8-19(15-21)25(26,27)28/h5,8-13,15,30H,6-7,14,16-17H2,1-4H3,(H,29,31)
InChIKeyRISSGCDDKVCBLM-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.72
Rot. Bonds10

About tert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate

tert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate (PubChem CID 23078147) has the molecular formula C25H32F3NO5 and a molecular weight of 483.53 g/mol. Its IUPAC name is tert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate
PubChem CID23078147
Molecular FormulaC25H32F3NO5
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Nametert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate
SMILESCOCC(CO)(CCCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32F3NO5/c1-23(2,3)34-22(31)29-24(16-30,17-32-4)14-6-7-18-10-12-20(13-11-18)33-21-9-5-8-19(15-21)25(26,27)28/h5,8-13,15,30H,6-7,14,16-17H2,1-4H3,(H,29,31)
InChIKeyRISSGCDDKVCBLM-UHFFFAOYSA-N
XLogP5.72
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.72
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-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate (CID 23078147) is tert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate is COCC(CO)(CCCc1ccc(Oc2cccc(C(F)(F)F)c2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate?
The InChIKey is RISSGCDDKVCBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3NO5/c1-23(2,3)34-22(31)29-24(16-30,17-32-4)14-6-7-18-10-12-20(13-11-18)33-21-9-5-8-19(15-21)25(26,27)28/h5,8-13,15,30H,6-7,14,16-17H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate?
tert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate has a molecular weight of 483.53 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-hydroxy-2-(methoxymethyl)-5-[4-[3-(trifluoromethyl)phenoxy]phenyl]pentan-2-yl]carbamate is sourced from PubChem (CID 23078147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).