1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea

C23H23ClF3N3O3 — CID 90676449

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea
SMILESCC1CN(C(=O)/C=C/c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)CC(C)O1
InChIInChI=1S/C23H23ClF3N3O3/c1-14-12-30(13-15(2)33-14)21(31)10-5-16-3-6-17(7-4-16)28-22(32)29-18-8-9-20(24)19(11-18)23(25,26)27/h3-11,14-15H,12-13H2,1-2H3,(H2,28,29,32)/b10-5+
InChIKeyNDJSXFDEKJBQMB-BJMVGYQFSA-N
MW481.90 g/mol
LogP5.65
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea (PubChem CID 90676449) has the molecular formula C23H23ClF3N3O3 and a molecular weight of 481.90 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea
PubChem CID90676449
Molecular FormulaC23H23ClF3N3O3
Molecular Weight481.90 g/mol
Exact Mass481.14
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea
SMILESCC1CN(C(=O)/C=C/c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)CC(C)O1
InChIInChI=1S/C23H23ClF3N3O3/c1-14-12-30(13-15(2)33-14)21(31)10-5-16-3-6-17(7-4-16)28-22(32)29-18-8-9-20(24)19(11-18)23(25,26)27/h3-11,14-15H,12-13H2,1-2H3,(H2,28,29,32)/b10-5+
InChIKeyNDJSXFDEKJBQMB-BJMVGYQFSA-N
XLogP5.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.90
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea (CID 90676449) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea is CC1CN(C(=O)/C=C/c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)CC(C)O1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea?
The InChIKey is NDJSXFDEKJBQMB-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H23ClF3N3O3/c1-14-12-30(13-15(2)33-14)21(31)10-5-16-3-6-17(7-4-16)28-22(32)29-18-8-9-20(24)19(11-18)23(25,26)27/h3-11,14-15H,12-13H2,1-2H3,(H2,28,29,32)/b10-5+.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea has a molecular weight of 481.90 g/mol, XLogP of 5.65, 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-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea is sourced from PubChem (CID 90676449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).