tert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate

C20H23F4N3O2 — CID 134192388

IUPACtert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate
SMILESCCC1=C(CNC(=O)OC(C)(C)C)C=C(c2cnc(C(F)(F)F)nc2)C(F)=CC1
InChIInChI=1S/C20H23F4N3O2/c1-5-12-6-7-16(21)15(14-10-25-17(26-11-14)20(22,23)24)8-13(12)9-27-18(28)29-19(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,27,28)
InChIKeyBYNXMZDQTFZHKB-UHFFFAOYSA-N
MW413.42 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate

tert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate (PubChem CID 134192388) has the molecular formula C20H23F4N3O2 and a molecular weight of 413.42 g/mol. Its IUPAC name is tert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate
PubChem CID134192388
Molecular FormulaC20H23F4N3O2
Molecular Weight413.42 g/mol
Exact Mass413.17
IUPAC Nametert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate
SMILESCCC1=C(CNC(=O)OC(C)(C)C)C=C(c2cnc(C(F)(F)F)nc2)C(F)=CC1
InChIInChI=1S/C20H23F4N3O2/c1-5-12-6-7-16(21)15(14-10-25-17(26-11-14)20(22,23)24)8-13(12)9-27-18(28)29-19(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,27,28)
InChIKeyBYNXMZDQTFZHKB-UHFFFAOYSA-N
XLogP5.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate (CID 134192388) is tert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate is CCC1=C(CNC(=O)OC(C)(C)C)C=C(c2cnc(C(F)(F)F)nc2)C(F)=CC1.
What is the InChIKey of tert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate?
The InChIKey is BYNXMZDQTFZHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N3O2/c1-5-12-6-7-16(21)15(14-10-25-17(26-11-14)20(22,23)24)8-13(12)9-27-18(28)29-19(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,27,28).
What are the key properties of tert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate?
tert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate has a molecular weight of 413.42 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-ethyl-5-fluoro-6-[2-(trifluoromethyl)pyrimidin-5-yl]cyclohepta-1,4,6-trien-1-yl]methyl]carbamate is sourced from PubChem (CID 134192388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).