1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea

C18H15ClF6N2O2 — CID 3802991

IUPAC1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F
InChIInChI=1S/C18H15ClF6N2O2/c19-13-6-4-11(5-7-13)9-27(10-15(28)18(23,24)25)16(29)26-14-3-1-2-12(8-14)17(20,21)22/h1-8,15,28H,9-10H2,(H,26,29)
InChIKeyDIWXLDADNWFYOC-UHFFFAOYSA-N
MW440.77 g/mol
LogP5.32
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea

1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 3802991) has the molecular formula C18H15ClF6N2O2 and a molecular weight of 440.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID3802991
Molecular FormulaC18H15ClF6N2O2
Molecular Weight440.77 g/mol
Exact Mass440.07
IUPAC Name1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F
InChIInChI=1S/C18H15ClF6N2O2/c19-13-6-4-11(5-7-13)9-27(10-15(28)18(23,24)25)16(29)26-14-3-1-2-12(8-14)17(20,21)22/h1-8,15,28H,9-10H2,(H,26,29)
InChIKeyDIWXLDADNWFYOC-UHFFFAOYSA-N
XLogP5.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 3802991) is 1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccc(Cl)cc1)CC(O)C(F)(F)F.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DIWXLDADNWFYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF6N2O2/c19-13-6-4-11(5-7-13)9-27(10-15(28)18(23,24)25)16(29)26-14-3-1-2-12(8-14)17(20,21)22/h1-8,15,28H,9-10H2,(H,26,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 440.77 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3802991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).