tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate

C14H18F3N3O4 — CID 170788822

IUPACtert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCNC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)cn(C)c1=O
InChIInChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(23)20(11(22)18-4)9-6-8(14(15,16)17)7-19(5)10(9)21/h6-7H,1-5H3,(H,18,22)
InChIKeyPAQKDCCOEKXWRF-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.48
Rot. Bonds1

About tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate

tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 170788822) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID170788822
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Nametert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCNC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)cn(C)c1=O
InChIInChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(23)20(11(22)18-4)9-6-8(14(15,16)17)7-19(5)10(9)21/h6-7H,1-5H3,(H,18,22)
InChIKeyPAQKDCCOEKXWRF-UHFFFAOYSA-N
XLogP2.48
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-(2-methylbutan-2-yloxycarbonyl)carbamate
CID 159975418
tert-butyl N-[5-(5-amino-2-propan-2-yloxyphenyl)-1-methyl-2-oxo-3-pyridinyl]-N-methylcarbamate
CID 147531434
2-tert-butyl-1-methyl-4-(trifluoromethyl)pyrrole
CID 102054307
tert-butyl N-methyl-N-[3-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbamate
CID 160630611
tert-butyl N-[2-fluoro-N-methyl-5-(trifluoromethyl)anilino]carbamate
CID 91215766
tert-butyl N-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamate
CID 171654852
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-nitro-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 168792242
tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate
CID 172557804
tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate
CID 133059977
tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 176890472
tert-butyl N-methyl-N-(methylamino)carbamate
CID 10678541
3-isothiocyanato-1-(trideuteriomethyl)-5-(trifluoromethyl)pyridin-2-one
CID 164560094

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate (CID 170788822) is tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate is CNC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)cn(C)c1=O.
What is the InChIKey of tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is PAQKDCCOEKXWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-13(2,3)24-12(23)20(11(22)18-4)9-6-8(14(15,16)17)7-19(5)10(9)21/h6-7H,1-5H3,(H,18,22).
What are the key properties of tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate?
tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 349.31 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(methylcarbamoyl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 170788822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).