5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C21H15F3N4O3 — CID 59394183

IUPAC5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CO)ncn3)ccc21
InChIInChI=1S/C21H15F3N4O3/c22-21(23,24)14-2-1-3-15(9-14)27-20(30)28-7-6-13-8-17(4-5-18(13)28)31-19-10-16(11-29)25-12-26-19/h1-10,12,29H,11H2,(H,27,30)
InChIKeyKSNTWEXIIUNPMO-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.81
Rot. Bonds4

About 5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394183) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is 5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394183
Molecular FormulaC21H15F3N4O3
Molecular Weight428.37 g/mol
Exact Mass428.11
IUPAC Name5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CO)ncn3)ccc21
InChIInChI=1S/C21H15F3N4O3/c22-21(23,24)14-2-1-3-15(9-14)27-20(30)28-7-6-13-8-17(4-5-18(13)28)31-19-10-16(11-29)25-12-26-19/h1-10,12,29H,11H2,(H,27,30)
InChIKeyKSNTWEXIIUNPMO-UHFFFAOYSA-N
XLogP4.81
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394183) is 5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3cc(CO)ncn3)ccc21.
What is the InChIKey of 5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is KSNTWEXIIUNPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c22-21(23,24)14-2-1-3-15(9-14)27-20(30)28-7-6-13-8-17(4-5-18(13)28)31-19-10-16(11-29)25-12-26-19/h1-10,12,29H,11H2,(H,27,30).
What are the key properties of 5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 428.37 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(hydroxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).