tert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate

C23H29BrF3N5O2 — CID 118054873

IUPACtert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1ccc(C(F)(F)F)cc1)C1CCN(c2ncnc(N)c2Br)CC1
InChIInChI=1S/C23H29BrF3N5O2/c1-22(2,3)34-21(33)29-12-17(14-4-6-16(7-5-14)23(25,26)27)15-8-10-32(11-9-15)20-18(24)19(28)30-13-31-20/h4-7,13,15,17H,8-12H2,1-3H3,(H,29,33)(H2,28,30,31)
InChIKeyZRGABVGIJOGXGJ-UHFFFAOYSA-N
MW544.42 g/mol
LogP5.36
Rot. Bonds5

About tert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 118054873) has the molecular formula C23H29BrF3N5O2 and a molecular weight of 544.42 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID118054873
Molecular FormulaC23H29BrF3N5O2
Molecular Weight544.42 g/mol
Exact Mass543.15
IUPAC Nametert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1ccc(C(F)(F)F)cc1)C1CCN(c2ncnc(N)c2Br)CC1
InChIInChI=1S/C23H29BrF3N5O2/c1-22(2,3)34-21(33)29-12-17(14-4-6-16(7-5-14)23(25,26)27)15-8-10-32(11-9-15)20-18(24)19(28)30-13-31-20/h4-7,13,15,17H,8-12H2,1-3H3,(H,29,33)(H2,28,30,31)
InChIKeyZRGABVGIJOGXGJ-UHFFFAOYSA-N
XLogP5.36
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.42
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate (CID 118054873) is tert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NCC(c1ccc(C(F)(F)F)cc1)C1CCN(c2ncnc(N)c2Br)CC1.
What is the InChIKey of tert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is ZRGABVGIJOGXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrF3N5O2/c1-22(2,3)34-21(33)29-12-17(14-4-6-16(7-5-14)23(25,26)27)15-8-10-32(11-9-15)20-18(24)19(28)30-13-31-20/h4-7,13,15,17H,8-12H2,1-3H3,(H,29,33)(H2,28,30,31).
What are the key properties of tert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 544.42 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(6-amino-5-bromopyrimidin-4-yl)piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 118054873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).