tert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate

C27H27F5N4O3 — CID 24861682

IUPACtert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3F)n2)CC1
InChIInChI=1S/C27H27F5N4O3/c1-26(2,3)39-25(38)33-18-10-12-35(13-11-18)22-15-23(37)36(19-7-4-16(5-8-19)27(30,31)32)24(34-22)20-9-6-17(28)14-21(20)29/h4-9,14-15,18H,10-13H2,1-3H3,(H,33,38)
InChIKeyNVDZBGNKCDEXNV-UHFFFAOYSA-N
MW550.53 g/mol
LogP5.69
Rot. Bonds4

About tert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate (PubChem CID 24861682) has the molecular formula C27H27F5N4O3 and a molecular weight of 550.53 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate
PubChem CID24861682
Molecular FormulaC27H27F5N4O3
Molecular Weight550.53 g/mol
Exact Mass550.20
IUPAC Nametert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3F)n2)CC1
InChIInChI=1S/C27H27F5N4O3/c1-26(2,3)39-25(38)33-18-10-12-35(13-11-18)22-15-23(37)36(19-7-4-16(5-8-19)27(30,31)32)24(34-22)20-9-6-17(28)14-21(20)29/h4-9,14-15,18H,10-13H2,1-3H3,(H,33,38)
InChIKeyNVDZBGNKCDEXNV-UHFFFAOYSA-N
XLogP5.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate (CID 24861682) is tert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3F)n2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate?
The InChIKey is NVDZBGNKCDEXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N4O3/c1-26(2,3)39-25(38)33-18-10-12-35(13-11-18)22-15-23(37)36(19-7-4-16(5-8-19)27(30,31)32)24(34-22)20-9-6-17(28)14-21(20)29/h4-9,14-15,18H,10-13H2,1-3H3,(H,33,38).
What are the key properties of tert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 550.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(2,4-difluorophenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 24861682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).