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

C22H24F6N4O4 — CID 122455917

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C22H24F6N4O4/c1-19(2,3)35-17(33)32(18(34)36-20(4,5)6)11-13-7-12(8-29-15(13)21(23,24)25)14-9-30-16(31-10-14)22(26,27)28/h7-10H,11H2,1-6H3
InChIKeyVMQNFGUQEUQODB-UHFFFAOYSA-N
MW522.45 g/mol
LogP6.25
Rot. Bonds3

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

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate (PubChem CID 122455917) has the molecular formula C22H24F6N4O4 and a molecular weight of 522.45 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate
PubChem CID122455917
Molecular FormulaC22H24F6N4O4
Molecular Weight522.45 g/mol
Exact Mass522.17
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C22H24F6N4O4/c1-19(2,3)35-17(33)32(18(34)36-20(4,5)6)11-13-7-12(8-29-15(13)21(23,24)25)14-9-30-16(31-10-14)22(26,27)28/h7-10H,11H2,1-6H3
InChIKeyVMQNFGUQEUQODB-UHFFFAOYSA-N
XLogP6.25
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.45
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate (CID 122455917) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)cnc1C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate?
The InChIKey is VMQNFGUQEUQODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N4O4/c1-19(2,3)35-17(33)32(18(34)36-20(4,5)6)11-13-7-12(8-29-15(13)21(23,24)25)14-9-30-16(31-10-14)22(26,27)28/h7-10H,11H2,1-6H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate has a molecular weight of 522.45 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[[2-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 122455917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).