tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate

C17H18F3N3O2 — CID 130471261

IUPACtert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2cccnc2)nc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O2/c1-16(2,3)25-15(24)23(4)13-8-7-12(11-6-5-9-21-10-11)22-14(13)17(18,19)20/h5-10H,1-4H3
InChIKeyLUTYIWLFDSWZOH-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.53
Rot. Bonds2

About tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate

tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 130471261) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID130471261
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Nametert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2cccnc2)nc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O2/c1-16(2,3)25-15(24)23(4)13-8-7-12(11-6-5-9-21-10-11)22-14(13)17(18,19)20/h5-10H,1-4H3
InChIKeyLUTYIWLFDSWZOH-UHFFFAOYSA-N
XLogP4.53
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine
CID 158238408
tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-benzothiazol-6-yl)carbamate
CID 150876946
tert-butyl N-(4-ethynyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate
CID 118978056
tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate
CID 146272248
tert-butyl N-methyl-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
CID 155144878
N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-3-methyl-N-(3-methylbut-2-enoyl)but-2-enamide
CID 130473224
tert-butyl N-(4-bromo-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methylcarbamate;tert-butyl N-methyl-N-(2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate;methane
CID 158950434
tert-butyl N-methyl-N-(1-pyridin-3-ylpyrazol-4-yl)carbamate
CID 67499598
tert-butyl N-ethyl-N-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)carbamate
CID 59580635
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
tert-butyl N-(6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 140943973
tert-butyl N-[4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylcarbamate
CID 70663708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate (CID 130471261) is tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate is CN(C(=O)OC(C)(C)C)c1ccc(-c2cccnc2)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is LUTYIWLFDSWZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-16(2,3)25-15(24)23(4)13-8-7-12(11-6-5-9-21-10-11)22-14(13)17(18,19)20/h5-10H,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate?
tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 353.34 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 130471261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).