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

C22H17F3N4O3 — CID 59394302

IUPAC5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCOCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C22H17F3N4O3/c1-31-12-17-11-20(27-13-26-17)32-18-5-6-19-14(9-18)7-8-29(19)21(30)28-16-4-2-3-15(10-16)22(23,24)25/h2-11,13H,12H2,1H3,(H,28,30)
InChIKeyCLANWTXQBASPPX-UHFFFAOYSA-N
MW442.40 g/mol
LogP5.47
Rot. Bonds5

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

5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394302) has the molecular formula C22H17F3N4O3 and a molecular weight of 442.40 g/mol. Its IUPAC name is 5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394302
Molecular FormulaC22H17F3N4O3
Molecular Weight442.40 g/mol
Exact Mass442.13
IUPAC Name5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCOCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C22H17F3N4O3/c1-31-12-17-11-20(27-13-26-17)32-18-5-6-19-14(9-18)7-8-29(19)21(30)28-16-4-2-3-15(10-16)22(23,24)25/h2-11,13H,12H2,1H3,(H,28,30)
InChIKeyCLANWTXQBASPPX-UHFFFAOYSA-N
XLogP5.47
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394302) is 5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is COCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cccc(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is CLANWTXQBASPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3/c1-31-12-17-11-20(27-13-26-17)32-18-5-6-19-14(9-18)7-8-29(19)21(30)28-16-4-2-3-15(10-16)22(23,24)25/h2-11,13H,12H2,1H3,(H,28,30).
What are the key properties of 5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 442.40 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(methoxymethyl)pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).