1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea

C21H16F4N4O4S — CID 69207082

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea
SMILESCS(=O)(=O)c1cc2c(o1)=NCN(c1ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)cc1)C=2
InChIInChI=1S/C21H16F4N4O4S/c1-34(31,32)18-8-12-10-28(11-27-19(12)33-18)14-3-5-15(6-4-14)29(20(26)30)17-9-13(21(23,24)25)2-7-16(17)22/h2-10H,11H2,1H3,(H2,26,30)
InChIKeyMMNCKEHRUXNJSH-UHFFFAOYSA-N
MW496.44 g/mol
LogP2.89
Rot. Bonds4

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea (PubChem CID 69207082) has the molecular formula C21H16F4N4O4S and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea
PubChem CID69207082
Molecular FormulaC21H16F4N4O4S
Molecular Weight496.44 g/mol
Exact Mass496.08
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea
SMILESCS(=O)(=O)c1cc2c(o1)=NCN(c1ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)cc1)C=2
InChIInChI=1S/C21H16F4N4O4S/c1-34(31,32)18-8-12-10-28(11-27-19(12)33-18)14-3-5-15(6-4-14)29(20(26)30)17-9-13(21(23,24)25)2-7-16(17)22/h2-10H,11H2,1H3,(H2,26,30)
InChIKeyMMNCKEHRUXNJSH-UHFFFAOYSA-N
XLogP2.89
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea (CID 69207082) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea is CS(=O)(=O)c1cc2c(o1)=NCN(c1ccc(N(C(N)=O)c3cc(C(F)(F)F)ccc3F)cc1)C=2.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea?
The InChIKey is MMNCKEHRUXNJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O4S/c1-34(31,32)18-8-12-10-28(11-27-19(12)33-18)14-3-5-15(6-4-14)29(20(26)30)17-9-13(21(23,24)25)2-7-16(17)22/h2-10H,11H2,1H3,(H2,26,30).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea has a molecular weight of 496.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[4-(6-methylsulfonyl-2H-furo[2,3-d]pyrimidin-3-yl)phenyl]urea is sourced from PubChem (CID 69207082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).