methyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate

C24H16F4N4O4 — CID 23652794

IUPACmethyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate
SMILESCOC(=O)Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)n1
InChIInChI=1S/C24H16F4N4O4/c1-35-23(34)32-22-29-10-9-20(31-22)36-15-6-7-16-13(11-15)3-2-4-17(16)21(33)30-14-5-8-19(25)18(12-14)24(26,27)28/h2-12H,1H3,(H,30,33)(H,29,31,32,34)
InChIKeyGBGRJGRIPIDCMM-UHFFFAOYSA-N
MW500.41 g/mol
LogP6.01
Rot. Bonds5

About methyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate

methyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate (PubChem CID 23652794) has the molecular formula C24H16F4N4O4 and a molecular weight of 500.41 g/mol. Its IUPAC name is methyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate
PubChem CID23652794
Molecular FormulaC24H16F4N4O4
Molecular Weight500.41 g/mol
Exact Mass500.11
IUPAC Namemethyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate
SMILESCOC(=O)Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)n1
InChIInChI=1S/C24H16F4N4O4/c1-35-23(34)32-22-29-10-9-20(31-22)36-15-6-7-16-13(11-15)3-2-4-17(16)21(33)30-14-5-8-19(25)18(12-14)24(26,27)28/h2-12H,1H3,(H,30,33)(H,29,31,32,34)
InChIKeyGBGRJGRIPIDCMM-UHFFFAOYSA-N
XLogP6.01
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate?
The IUPAC name of methyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate (CID 23652794) is methyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate?
The canonical SMILES for methyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate is COC(=O)Nc1nccc(Oc2ccc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3c2)n1.
What is the InChIKey of methyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate?
The InChIKey is GBGRJGRIPIDCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N4O4/c1-35-23(34)32-22-29-10-9-20(31-22)36-15-6-7-16-13(11-15)3-2-4-17(16)21(33)30-14-5-8-19(25)18(12-14)24(26,27)28/h2-12H,1H3,(H,30,33)(H,29,31,32,34).
What are the key properties of methyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate?
methyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate has a molecular weight of 500.41 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxypyrimidin-2-yl]carbamate is sourced from PubChem (CID 23652794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).