tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H26F4N4O4 — CID 122534118

IUPACtert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(-c2cnc(CF)nc2)cnc1C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F4N4O4/c1-20(2,3)33-18(31)30(19(32)34-21(4,5)6)12-14-7-13(9-29-17(14)22(24,25)26)15-10-27-16(8-23)28-11-15/h7,9-11H,8,12H2,1-6H3
InChIKeyDEYMKZGFVCPGHO-UHFFFAOYSA-N
MW486.47 g/mol
LogP5.70
Rot. Bonds4

About tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122534118) has the molecular formula C22H26F4N4O4 and a molecular weight of 486.47 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID122534118
Molecular FormulaC22H26F4N4O4
Molecular Weight486.47 g/mol
Exact Mass486.19
IUPAC Nametert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(-c2cnc(CF)nc2)cnc1C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26F4N4O4/c1-20(2,3)33-18(31)30(19(32)34-21(4,5)6)12-14-7-13(9-29-17(14)22(24,25)26)15-10-27-16(8-23)28-11-15/h7,9-11H,8,12H2,1-6H3
InChIKeyDEYMKZGFVCPGHO-UHFFFAOYSA-N
XLogP5.70
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]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-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122534118) is tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(CF)nc2)cnc1C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is DEYMKZGFVCPGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N4O4/c1-20(2,3)33-18(31)30(19(32)34-21(4,5)6)12-14-7-13(9-29-17(14)22(24,25)26)15-10-27-16(8-23)28-11-15/h7,9-11H,8,12H2,1-6H3.
What are the key properties of tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 486.47 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[2-(fluoromethyl)pyrimidin-5-yl]-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122534118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).