N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide

C25H24BrF4N3O3 — CID 71227998

IUPACN-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide
SMILESCCCC(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(C)c1nc2ccccn2c(=O)c1Br
InChIInChI=1S/C25H24BrF4N3O3/c1-3-6-17(34)10-12-32(21(35)14-16-8-9-19(27)18(13-16)25(28,29)30)15(2)23-22(26)24(36)33-11-5-4-7-20(33)31-23/h4-5,7-9,11,13,15H,3,6,10,12,14H2,1-2H3
InChIKeyHDTXSTPYNBZVJW-UHFFFAOYSA-N
MW570.38 g/mol
LogP5.51
Rot. Bonds9

About N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide

N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide (PubChem CID 71227998) has the molecular formula C25H24BrF4N3O3 and a molecular weight of 570.38 g/mol. Its IUPAC name is N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide
PubChem CID71227998
Molecular FormulaC25H24BrF4N3O3
Molecular Weight570.38 g/mol
Exact Mass569.09
IUPAC NameN-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide
SMILESCCCC(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(C)c1nc2ccccn2c(=O)c1Br
InChIInChI=1S/C25H24BrF4N3O3/c1-3-6-17(34)10-12-32(21(35)14-16-8-9-19(27)18(13-16)25(28,29)30)15(2)23-22(26)24(36)33-11-5-4-7-20(33)31-23/h4-5,7-9,11,13,15H,3,6,10,12,14H2,1-2H3
InChIKeyHDTXSTPYNBZVJW-UHFFFAOYSA-N
XLogP5.51
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.38
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide?
The IUPAC name of N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide (CID 71227998) is N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide.
What is the SMILES notation for N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide?
The canonical SMILES for N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide is CCCC(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)C(C)c1nc2ccccn2c(=O)c1Br.
What is the InChIKey of N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide?
The InChIKey is HDTXSTPYNBZVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF4N3O3/c1-3-6-17(34)10-12-32(21(35)14-16-8-9-19(27)18(13-16)25(28,29)30)15(2)23-22(26)24(36)33-11-5-4-7-20(33)31-23/h4-5,7-9,11,13,15H,3,6,10,12,14H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide?
N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide has a molecular weight of 570.38 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(3-oxohexyl)acetamide is sourced from PubChem (CID 71227998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).