2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide

C22H15F3N4O3 — CID 122309080

IUPAC2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
SMILESCOc1c(F)c(F)cc(C(=O)Nc2ccc(Oc3cc(-n4cccc4)ncn3)cc2)c1F
InChIInChI=1S/C22H15F3N4O3/c1-31-21-19(24)15(10-16(23)20(21)25)22(30)28-13-4-6-14(7-5-13)32-18-11-17(26-12-27-18)29-8-2-3-9-29/h2-12H,1H3,(H,28,30)
InChIKeyVIDRSMTYUVUDKC-UHFFFAOYSA-N
MW440.38 g/mol
LogP4.74
Rot. Bonds6

About 2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide

2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide (PubChem CID 122309080) has the molecular formula C22H15F3N4O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is 2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide.

Molecular Properties

Compound Name2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
PubChem CID122309080
Molecular FormulaC22H15F3N4O3
Molecular Weight440.38 g/mol
Exact Mass440.11
IUPAC Name2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
SMILESCOc1c(F)c(F)cc(C(=O)Nc2ccc(Oc3cc(-n4cccc4)ncn3)cc2)c1F
InChIInChI=1S/C22H15F3N4O3/c1-31-21-19(24)15(10-16(23)20(21)25)22(30)28-13-4-6-14(7-5-13)32-18-11-17(26-12-27-18)29-8-2-3-9-29/h2-12H,1H3,(H,28,30)
InChIKeyVIDRSMTYUVUDKC-UHFFFAOYSA-N
XLogP4.74
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-4-carboxamide
CID 122309030
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122309166
4-(dimethylamino)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309038
2-(2-fluorophenoxy)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122309011
2-(2,4-difluorophenyl)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122309067
2,2-diphenyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122308873
3,5-dinitro-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309180
4-cyano-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309040
2-(2-methoxyphenyl)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122309055
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308965
N-(4-bromophenyl)-2,4,5-trifluoro-3-methoxybenzamide
CID 91730460
3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]pyrazole-5-carboxamide
CID 122309042

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The IUPAC name of 2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide (CID 122309080) is 2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide.
What is the SMILES notation for 2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The canonical SMILES for 2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide is COc1c(F)c(F)cc(C(=O)Nc2ccc(Oc3cc(-n4cccc4)ncn3)cc2)c1F.
What is the InChIKey of 2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
The InChIKey is VIDRSMTYUVUDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3/c1-31-21-19(24)15(10-16(23)20(21)25)22(30)28-13-4-6-14(7-5-13)32-18-11-17(26-12-27-18)29-8-2-3-9-29/h2-12H,1H3,(H,28,30).
What are the key properties of 2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide?
2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide has a molecular weight of 440.38 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-3-methoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide is sourced from PubChem (CID 122309080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).