2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide

C14H8F7N3O3 — CID 137078826

IUPAC2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide
SMILESNC(=O)Cc1nc(C(F)(F)F)c(Oc2ccc(F)c(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C14H8F7N3O3/c15-7-2-1-5(3-6(7)13(16,17)18)27-10-11(14(19,20)21)23-9(4-8(22)25)24-12(10)26/h1-3H,4H2,(H2,22,25)(H,23,24,26)
InChIKeyZCMXOVLKBNXWBP-UHFFFAOYSA-N
MW399.22 g/mol
LogP2.77
Rot. Bonds4

About 2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide

2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide (PubChem CID 137078826) has the molecular formula C14H8F7N3O3 and a molecular weight of 399.22 g/mol. Its IUPAC name is 2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide
PubChem CID137078826
Molecular FormulaC14H8F7N3O3
Molecular Weight399.22 g/mol
Exact Mass399.05
IUPAC Name2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide
SMILESNC(=O)Cc1nc(C(F)(F)F)c(Oc2ccc(F)c(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C14H8F7N3O3/c15-7-2-1-5(3-6(7)13(16,17)18)27-10-11(14(19,20)21)23-9(4-8(22)25)24-12(10)26/h1-3H,4H2,(H2,22,25)(H,23,24,26)
InChIKeyZCMXOVLKBNXWBP-UHFFFAOYSA-N
XLogP2.77
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide?
The IUPAC name of 2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide (CID 137078826) is 2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide is NC(=O)Cc1nc(C(F)(F)F)c(Oc2ccc(F)c(C(F)(F)F)c2)c(=O)[nH]1.
What is the InChIKey of 2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide?
The InChIKey is ZCMXOVLKBNXWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F7N3O3/c15-7-2-1-5(3-6(7)13(16,17)18)27-10-11(14(19,20)21)23-9(4-8(22)25)24-12(10)26/h1-3H,4H2,(H2,22,25)(H,23,24,26).
What are the key properties of 2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide?
2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide has a molecular weight of 399.22 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide is sourced from PubChem (CID 137078826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).