1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea

C28H30F6N4O3 — CID 1409637

IUPAC1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC1(C)[C@@H](N(O)C(=O)Nc2cccc(C(F)(F)F)c2)N(c2cccc(C(F)(F)F)c2)C(=O)N1CCC1=CCCCC1
InChIInChI=1S/C28H30F6N4O3/c1-26(2)23(38(41)24(39)35-21-12-6-10-19(16-21)27(29,30)31)37(22-13-7-11-20(17-22)28(32,33)34)25(40)36(26)15-14-18-8-4-3-5-9-18/h6-8,10-13,16-17,23,41H,3-5,9,14-15H2,1-2H3,(H,35,39)/t23-/m1/s1
InChIKeyAVFRNMDNTJSZPX-HSZRJFAPSA-N
MW584.56 g/mol
LogP7.88
Rot. Bonds6

About 1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea

1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 1409637) has the molecular formula C28H30F6N4O3 and a molecular weight of 584.56 g/mol. Its IUPAC name is 1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID1409637
Molecular FormulaC28H30F6N4O3
Molecular Weight584.56 g/mol
Exact Mass584.22
IUPAC Name1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC1(C)[C@@H](N(O)C(=O)Nc2cccc(C(F)(F)F)c2)N(c2cccc(C(F)(F)F)c2)C(=O)N1CCC1=CCCCC1
InChIInChI=1S/C28H30F6N4O3/c1-26(2)23(38(41)24(39)35-21-12-6-10-19(16-21)27(29,30)31)37(22-13-7-11-20(17-22)28(32,33)34)25(40)36(26)15-14-18-8-4-3-5-9-18/h6-8,10-13,16-17,23,41H,3-5,9,14-15H2,1-2H3,(H,35,39)/t23-/m1/s1
InChIKeyAVFRNMDNTJSZPX-HSZRJFAPSA-N
XLogP7.88
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea (CID 1409637) is 1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea is CC1(C)[C@@H](N(O)C(=O)Nc2cccc(C(F)(F)F)c2)N(c2cccc(C(F)(F)F)c2)C(=O)N1CCC1=CCCCC1.
What is the InChIKey of 1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AVFRNMDNTJSZPX-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30F6N4O3/c1-26(2)23(38(41)24(39)35-21-12-6-10-19(16-21)27(29,30)31)37(22-13-7-11-20(17-22)28(32,33)34)25(40)36(26)15-14-18-8-4-3-5-9-18/h6-8,10-13,16-17,23,41H,3-5,9,14-15H2,1-2H3,(H,35,39)/t23-/m1/s1.
What are the key properties of 1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?
1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 584.56 g/mol, XLogP of 7.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-1-[2-(cyclohexen-1-yl)ethyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 1409637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).