tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate

C18H18F6N4O2 — CID 122455879

IUPACtert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1CC(F)(F)F
InChIInChI=1S/C18H18F6N4O2/c1-16(2,3)30-15(29)28-6-10-4-13(25-7-11(10)5-17(19,20)21)12-8-26-14(27-9-12)18(22,23)24/h4,7-9H,5-6H2,1-3H3,(H,28,29)
InChIKeyHTMNJLRHBGYGPK-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate

tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate (PubChem CID 122455879) has the molecular formula C18H18F6N4O2 and a molecular weight of 436.36 g/mol. Its IUPAC name is tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
PubChem CID122455879
Molecular FormulaC18H18F6N4O2
Molecular Weight436.36 g/mol
Exact Mass436.13
IUPAC Nametert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1CC(F)(F)F
InChIInChI=1S/C18H18F6N4O2/c1-16(2,3)30-15(29)28-6-10-4-13(25-7-11(10)5-17(19,20)21)12-8-26-14(27-9-12)18(22,23)24/h4,7-9H,5-6H2,1-3H3,(H,28,29)
InChIKeyHTMNJLRHBGYGPK-UHFFFAOYSA-N
XLogP4.69
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate (CID 122455879) is tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1CC(F)(F)F.
What is the InChIKey of tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The InChIKey is HTMNJLRHBGYGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4O2/c1-16(2,3)30-15(29)28-6-10-4-13(25-7-11(10)5-17(19,20)21)12-8-26-14(27-9-12)18(22,23)24/h4,7-9H,5-6H2,1-3H3,(H,28,29).
What are the key properties of tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate has a molecular weight of 436.36 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 122455879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).