3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea

C27H26ClF3N4O3 — CID 59485660

IUPAC3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCN1CC(c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C27H26ClF3N4O3/c1-33(2)25(36)32-14-15-34-17-24(18-4-3-5-19(16-18)27(29,30)31)35(26(34)37)21-8-12-23(13-9-21)38-22-10-6-20(28)7-11-22/h3-13,16,24H,14-15,17H2,1-2H3,(H,32,36)
InChIKeyYRQCNWWFDSPTLY-UHFFFAOYSA-N
MW546.98 g/mol
LogP6.41
Rot. Bonds7

About 3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea

3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea (PubChem CID 59485660) has the molecular formula C27H26ClF3N4O3 and a molecular weight of 546.98 g/mol. Its IUPAC name is 3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea
PubChem CID59485660
Molecular FormulaC27H26ClF3N4O3
Molecular Weight546.98 g/mol
Exact Mass546.16
IUPAC Name3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCN1CC(c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O
InChIInChI=1S/C27H26ClF3N4O3/c1-33(2)25(36)32-14-15-34-17-24(18-4-3-5-19(16-18)27(29,30)31)35(26(34)37)21-8-12-23(13-9-21)38-22-10-6-20(28)7-11-22/h3-13,16,24H,14-15,17H2,1-2H3,(H,32,36)
InChIKeyYRQCNWWFDSPTLY-UHFFFAOYSA-N
XLogP6.41
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.98
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea (CID 59485660) is 3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCN1CC(c2cccc(C(F)(F)F)c2)N(c2ccc(Oc3ccc(Cl)cc3)cc2)C1=O.
What is the InChIKey of 3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea?
The InChIKey is YRQCNWWFDSPTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3/c1-33(2)25(36)32-14-15-34-17-24(18-4-3-5-19(16-18)27(29,30)31)35(26(34)37)21-8-12-23(13-9-21)38-22-10-6-20(28)7-11-22/h3-13,16,24H,14-15,17H2,1-2H3,(H,32,36).
What are the key properties of 3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea?
3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea has a molecular weight of 546.98 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 59485660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).