1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea

C22H21F7N2O2 — CID 122662399

IUPAC1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea
SMILESO=C(Nc1cc(CF)cc(C(F)(F)F)c1)NC1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H21F7N2O2/c23-12-13-9-15(22(27,28)29)11-17(10-13)31-20(32)30-16-3-7-19(8-4-16)33-18-5-1-14(2-6-18)21(24,25)26/h1-2,5-6,9-11,16,19H,3-4,7-8,12H2,(H2,30,31,32)
InChIKeyGVUYVQCIBDWSLN-UHFFFAOYSA-N
MW478.41 g/mol
LogP6.71
Rot. Bonds5

About 1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea

1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea (PubChem CID 122662399) has the molecular formula C22H21F7N2O2 and a molecular weight of 478.41 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea.

Molecular Properties

Compound Name1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea
PubChem CID122662399
Molecular FormulaC22H21F7N2O2
Molecular Weight478.41 g/mol
Exact Mass478.15
IUPAC Name1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea
SMILESO=C(Nc1cc(CF)cc(C(F)(F)F)c1)NC1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H21F7N2O2/c23-12-13-9-15(22(27,28)29)11-17(10-13)31-20(32)30-16-3-7-19(8-4-16)33-18-5-1-14(2-6-18)21(24,25)26/h1-2,5-6,9-11,16,19H,3-4,7-8,12H2,(H2,30,31,32)
InChIKeyGVUYVQCIBDWSLN-UHFFFAOYSA-N
XLogP6.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.41
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea?
The IUPAC name of 1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea (CID 122662399) is 1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea.
What is the SMILES notation for 1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea?
The canonical SMILES for 1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea is O=C(Nc1cc(CF)cc(C(F)(F)F)c1)NC1CCC(Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea?
The InChIKey is GVUYVQCIBDWSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F7N2O2/c23-12-13-9-15(22(27,28)29)11-17(10-13)31-20(32)30-16-3-7-19(8-4-16)33-18-5-1-14(2-6-18)21(24,25)26/h1-2,5-6,9-11,16,19H,3-4,7-8,12H2,(H2,30,31,32).
What are the key properties of 1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea?
1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea has a molecular weight of 478.41 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea is sourced from PubChem (CID 122662399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).