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

C17H18F4N4O2 — CID 122490135

IUPACtert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)cnc1CF
InChIInChI=1S/C17H18F4N4O2/c1-16(2,3)27-15(26)25-7-11-4-10(6-22-13(11)5-18)12-8-23-14(24-9-12)17(19,20)21/h4,6,8-9H,5,7H2,1-3H3,(H,25,26)
InChIKeyDIIPGKPGKQYJCA-UHFFFAOYSA-N
MW386.35 g/mol
LogP4.05
Rot. Bonds4

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

tert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate (PubChem CID 122490135) has the molecular formula C17H18F4N4O2 and a molecular weight of 386.35 g/mol. Its IUPAC name is tert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate
PubChem CID122490135
Molecular FormulaC17H18F4N4O2
Molecular Weight386.35 g/mol
Exact Mass386.14
IUPAC Nametert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)cnc1CF
InChIInChI=1S/C17H18F4N4O2/c1-16(2,3)27-15(26)25-7-11-4-10(6-22-13(11)5-18)12-8-23-14(24-9-12)17(19,20)21/h4,6,8-9H,5,7H2,1-3H3,(H,25,26)
InChIKeyDIIPGKPGKQYJCA-UHFFFAOYSA-N
XLogP4.05
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate (CID 122490135) is tert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)cnc1CF.
What is the InChIKey of tert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate?
The InChIKey is DIIPGKPGKQYJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O2/c1-16(2,3)27-15(26)25-7-11-4-10(6-22-13(11)5-18)12-8-23-14(24-9-12)17(19,20)21/h4,6,8-9H,5,7H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate has a molecular weight of 386.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(fluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 122490135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).