tert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C23H28F3N3O5 — CID 166487171

IUPACtert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC(C)(C)OC(N)=O.NC(=O)c1cc(-c2ccc(OCC3CCC3)cc2)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C18H17F3N2O3.C5H11NO2/c19-18(20,21)15-13(8-14(16(22)24)17(25)23-15)11-4-6-12(7-5-11)26-9-10-2-1-3-10;1-5(2,3)8-4(6)7/h4-8,10H,1-3,9H2,(H2,22,24)(H,23,25);1-3H3,(H2,6,7)
InChIKeyFYMDHRZKUQHUSX-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

tert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166487171) has the molecular formula C23H28F3N3O5 and a molecular weight of 483.49 g/mol. Its IUPAC name is tert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID166487171
Molecular FormulaC23H28F3N3O5
Molecular Weight483.49 g/mol
Exact Mass483.20
IUPAC Nametert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC(C)(C)OC(N)=O.NC(=O)c1cc(-c2ccc(OCC3CCC3)cc2)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C18H17F3N2O3.C5H11NO2/c19-18(20,21)15-13(8-14(16(22)24)17(25)23-15)11-4-6-12(7-5-11)26-9-10-2-1-3-10;1-5(2,3)8-4(6)7/h4-8,10H,1-3,9H2,(H2,22,24)(H,23,25);1-3H3,(H2,6,7)
InChIKeyFYMDHRZKUQHUSX-UHFFFAOYSA-N
XLogP4.22
TPSA137.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of tert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166487171) is tert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for tert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for tert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC(C)(C)OC(N)=O.NC(=O)c1cc(-c2ccc(OCC3CCC3)cc2)c(C(F)(F)F)[nH]c1=O.
What is the InChIKey of tert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is FYMDHRZKUQHUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3.C5H11NO2/c19-18(20,21)15-13(8-14(16(22)24)17(25)23-15)11-4-6-12(7-5-11)26-9-10-2-1-3-10;1-5(2,3)8-4(6)7/h4-8,10H,1-3,9H2,(H2,22,24)(H,23,25);1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
tert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 483.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;5-[4-(cyclobutylmethoxy)phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166487171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).