1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea

C21H19ClF3N3O2 — CID 72721951

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea
SMILESN#Cc1ccc(OC2CCC(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H19ClF3N3O2/c22-19-10-5-15(11-18(19)21(23,24)25)28-20(29)27-14-3-8-17(9-4-14)30-16-6-1-13(12-26)2-7-16/h1-2,5-7,10-11,14,17H,3-4,8-9H2,(H2,27,28,29)
InChIKeyLAEGLQDMXAXATQ-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.74
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea (PubChem CID 72721951) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea
PubChem CID72721951
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea
SMILESN#Cc1ccc(OC2CCC(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H19ClF3N3O2/c22-19-10-5-15(11-18(19)21(23,24)25)28-20(29)27-14-3-8-17(9-4-14)30-16-6-1-13(12-26)2-7-16/h1-2,5-7,10-11,14,17H,3-4,8-9H2,(H2,27,28,29)
InChIKeyLAEGLQDMXAXATQ-UHFFFAOYSA-N
XLogP5.74
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea (CID 72721951) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea is N#Cc1ccc(OC2CCC(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea?
The InChIKey is LAEGLQDMXAXATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c22-19-10-5-15(11-18(19)21(23,24)25)28-20(29)27-14-3-8-17(9-4-14)30-16-6-1-13(12-26)2-7-16/h1-2,5-7,10-11,14,17H,3-4,8-9H2,(H2,27,28,29).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea has a molecular weight of 437.85 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-cyanophenoxy)cyclohexyl]urea is sourced from PubChem (CID 72721951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).