N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide

C21H14F4N4O3 — CID 59394756

IUPACN-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1F)n1ccc2cc(Oc3cc(CO)ncn3)ccc21
InChIInChI=1S/C21H14F4N4O3/c22-19-15(21(23,24)25)2-1-3-16(19)28-20(31)29-7-6-12-8-14(4-5-17(12)29)32-18-9-13(10-30)26-11-27-18/h1-9,11,30H,10H2,(H,28,31)
InChIKeyDKFZHZKQYRJFMC-UHFFFAOYSA-N
MW446.36 g/mol
LogP4.95
Rot. Bonds4

About N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide

N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide (PubChem CID 59394756) has the molecular formula C21H14F4N4O3 and a molecular weight of 446.36 g/mol. Its IUPAC name is N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
PubChem CID59394756
Molecular FormulaC21H14F4N4O3
Molecular Weight446.36 g/mol
Exact Mass446.10
IUPAC NameN-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1F)n1ccc2cc(Oc3cc(CO)ncn3)ccc21
InChIInChI=1S/C21H14F4N4O3/c22-19-15(21(23,24)25)2-1-3-16(19)28-20(31)29-7-6-12-8-14(4-5-17(12)29)32-18-9-13(10-30)26-11-27-18/h1-9,11,30H,10H2,(H,28,31)
InChIKeyDKFZHZKQYRJFMC-UHFFFAOYSA-N
XLogP4.95
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
The IUPAC name of N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide (CID 59394756) is N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide.
What is the SMILES notation for N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
The canonical SMILES for N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1F)n1ccc2cc(Oc3cc(CO)ncn3)ccc21.
What is the InChIKey of N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
The InChIKey is DKFZHZKQYRJFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O3/c22-19-15(21(23,24)25)2-1-3-16(19)28-20(31)29-7-6-12-8-14(4-5-17(12)29)32-18-9-13(10-30)26-11-27-18/h1-9,11,30H,10H2,(H,28,31).
What are the key properties of N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide?
N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide has a molecular weight of 446.36 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(hydroxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide is sourced from PubChem (CID 59394756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).