1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea

C18H17ClF3N3O2 — CID 2295449

IUPAC1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3N3O2/c19-12-2-1-3-13(10-12)23-17(26)24-14-4-5-16(15(11-14)18(20,21)22)25-6-8-27-9-7-25/h1-5,10-11H,6-9H2,(H2,23,24,26)
InChIKeyIKRXYMORYZTTCL-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.84
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea

1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea (PubChem CID 2295449) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea
PubChem CID2295449
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H17ClF3N3O2/c19-12-2-1-3-13(10-12)23-17(26)24-14-4-5-16(15(11-14)18(20,21)22)25-6-8-27-9-7-25/h1-5,10-11H,6-9H2,(H2,23,24,26)
InChIKeyIKRXYMORYZTTCL-UHFFFAOYSA-N
XLogP4.84
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea (CID 2295449) is 1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(Cl)c1)Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is IKRXYMORYZTTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c19-12-2-1-3-13(10-12)23-17(26)24-14-4-5-16(15(11-14)18(20,21)22)25-6-8-27-9-7-25/h1-5,10-11H,6-9H2,(H2,23,24,26).
What are the key properties of 1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea?
1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 399.80 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2295449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).