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

C17H17F5N4O2 — CID 122455941

IUPACtert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F
InChIInChI=1S/C17H17F5N4O2/c1-16(2,3)28-15(27)26-5-9-4-12(23-8-11(9)13(18)19)10-6-24-14(25-7-10)17(20,21)22/h4,6-8,13H,5H2,1-3H3,(H,26,27)
InChIKeyHERITZDFWLNRCX-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.52
Rot. Bonds4

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

tert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate (PubChem CID 122455941) has the molecular formula C17H17F5N4O2 and a molecular weight of 404.34 g/mol. Its IUPAC name is tert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
PubChem CID122455941
Molecular FormulaC17H17F5N4O2
Molecular Weight404.34 g/mol
Exact Mass404.13
IUPAC Nametert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F
InChIInChI=1S/C17H17F5N4O2/c1-16(2,3)28-15(27)26-5-9-4-12(23-8-11(9)13(18)19)10-6-24-14(25-7-10)17(20,21)22/h4,6-8,13H,5H2,1-3H3,(H,26,27)
InChIKeyHERITZDFWLNRCX-UHFFFAOYSA-N
XLogP4.52
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate (CID 122455941) is tert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1C(F)F.
What is the InChIKey of tert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The InChIKey is HERITZDFWLNRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N4O2/c1-16(2,3)28-15(27)26-5-9-4-12(23-8-11(9)13(18)19)10-6-24-14(25-7-10)17(20,21)22/h4,6-8,13H,5H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate has a molecular weight of 404.34 g/mol, XLogP of 4.52, 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-(difluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 122455941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).