1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea

C20H24F3N3O3S — CID 71891863

IUPAC1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea
SMILESCCN(CC)C(=O)Nc1ccc(C(C)Nc2ccccc2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H24F3N3O3S/c1-4-26(5-2)19(27)25-16-12-10-15(11-13-16)14(3)24-17-8-6-7-9-18(17)30(28,29)20(21,22)23/h6-14,24H,4-5H2,1-3H3,(H,25,27)
InChIKeyFRKZFGWDUUJMOO-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.03
Rot. Bonds7

About 1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea

1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea (PubChem CID 71891863) has the molecular formula C20H24F3N3O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is 1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea
PubChem CID71891863
Molecular FormulaC20H24F3N3O3S
Molecular Weight443.49 g/mol
Exact Mass443.15
IUPAC Name1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea
SMILESCCN(CC)C(=O)Nc1ccc(C(C)Nc2ccccc2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H24F3N3O3S/c1-4-26(5-2)19(27)25-16-12-10-15(11-13-16)14(3)24-17-8-6-7-9-18(17)30(28,29)20(21,22)23/h6-14,24H,4-5H2,1-3H3,(H,25,27)
InChIKeyFRKZFGWDUUJMOO-UHFFFAOYSA-N
XLogP5.03
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea?
The IUPAC name of 1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea (CID 71891863) is 1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea?
The canonical SMILES for 1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea is CCN(CC)C(=O)Nc1ccc(C(C)Nc2ccccc2S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea?
The InChIKey is FRKZFGWDUUJMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3S/c1-4-26(5-2)19(27)25-16-12-10-15(11-13-16)14(3)24-17-8-6-7-9-18(17)30(28,29)20(21,22)23/h6-14,24H,4-5H2,1-3H3,(H,25,27).
What are the key properties of 1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea?
1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea has a molecular weight of 443.49 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[4-[1-[2-(trifluoromethylsulfonyl)anilino]ethyl]phenyl]urea is sourced from PubChem (CID 71891863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).