N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide

C21H18F3N3O3 — CID 90515891

IUPACN-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2cc(=O)n(CCNC(=O)c3ccc(C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C21H18F3N3O3/c1-30-17-8-4-14(5-9-17)18-12-19(28)27(13-26-18)11-10-25-20(29)15-2-6-16(7-3-15)21(22,23)24/h2-9,12-13H,10-11H2,1H3,(H,25,29)
InChIKeyMYIDQZGTHCCUHB-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.37
Rot. Bonds6

About N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 90515891) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID90515891
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC NameN-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2cc(=O)n(CCNC(=O)c3ccc(C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C21H18F3N3O3/c1-30-17-8-4-14(5-9-17)18-12-19(28)27(13-26-18)11-10-25-20(29)15-2-6-16(7-3-15)21(22,23)24/h2-9,12-13H,10-11H2,1H3,(H,25,29)
InChIKeyMYIDQZGTHCCUHB-UHFFFAOYSA-N
XLogP3.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 18569648
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-dimethoxybenzamide
CID 90516111
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90515938
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
CID 90515756
N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 90515701
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515745
2-chloro-6-fluoro-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzamide
CID 90515800
2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515797
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 121106541
2-(4-acetyl-2-methoxyphenoxy)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515853
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide
CID 90515898
2-(3-methoxyphenoxy)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515868

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide (CID 90515891) is N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide is COc1ccc(-c2cc(=O)n(CCNC(=O)c3ccc(C(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is MYIDQZGTHCCUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-30-17-8-4-14(5-9-17)18-12-19(28)27(13-26-18)11-10-25-20(29)15-2-6-16(7-3-15)21(22,23)24/h2-9,12-13H,10-11H2,1H3,(H,25,29).
What are the key properties of N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 417.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 90515891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).