tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

C19H26F3N3O4 — CID 163279737

IUPACtert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(n3cc(OCC4CC(OC(F)(F)F)C4)cn3)(C1)C2
InChIInChI=1S/C19H26F3N3O4/c1-16(2,3)29-15(26)24-17-9-18(10-17,11-17)25-7-14(6-23-25)27-8-12-4-13(5-12)28-19(20,21)22/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,24,26)
InChIKeyPUUMJZUQZKHSGG-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.73
Rot. Bonds6

About tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 163279737) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID163279737
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Nametert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(n3cc(OCC4CC(OC(F)(F)F)C4)cn3)(C1)C2
InChIInChI=1S/C19H26F3N3O4/c1-16(2,3)29-15(26)24-17-9-18(10-17,11-17)25-7-14(6-23-25)27-8-12-4-13(5-12)28-19(20,21)22/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,24,26)
InChIKeyPUUMJZUQZKHSGG-UHFFFAOYSA-N
XLogP3.73
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 163279737) is tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NC12CC(n3cc(OCC4CC(OC(F)(F)F)C4)cn3)(C1)C2.
What is the InChIKey of tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is PUUMJZUQZKHSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O4/c1-16(2,3)29-15(26)24-17-9-18(10-17,11-17)25-7-14(6-23-25)27-8-12-4-13(5-12)28-19(20,21)22/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 417.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[3-(trifluoromethoxy)cyclobutyl]methoxy]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 163279737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).