N-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide

C22H16F3N5O3 — CID 23649383

IUPACN-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide
SMILESCn1cc(-c2nccc(Oc3cccc(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)n2)cn1
InChIInChI=1S/C22H16F3N5O3/c1-30-13-15(12-27-30)20-26-10-9-19(29-20)32-18-4-2-3-16(11-18)28-21(31)14-5-7-17(8-6-14)33-22(23,24)25/h2-13H,1H3,(H,28,31)
InChIKeyFBXCEBYKISMBDB-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.82
Rot. Bonds6

About N-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide

N-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide (PubChem CID 23649383) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is N-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide
PubChem CID23649383
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC NameN-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide
SMILESCn1cc(-c2nccc(Oc3cccc(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)n2)cn1
InChIInChI=1S/C22H16F3N5O3/c1-30-13-15(12-27-30)20-26-10-9-19(29-20)32-18-4-2-3-16(11-18)28-21(31)14-5-7-17(8-6-14)33-22(23,24)25/h2-13H,1H3,(H,28,31)
InChIKeyFBXCEBYKISMBDB-UHFFFAOYSA-N
XLogP4.82
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide (CID 23649383) is N-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide is Cn1cc(-c2nccc(Oc3cccc(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)n2)cn1.
What is the InChIKey of N-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is FBXCEBYKISMBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c1-30-13-15(12-27-30)20-26-10-9-19(29-20)32-18-4-2-3-16(11-18)28-21(31)14-5-7-17(8-6-14)33-22(23,24)25/h2-13H,1H3,(H,28,31).
What are the key properties of N-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide?
N-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 455.40 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 23649383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).