3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

C29H30ClF3N4O2 — CID 59485844

IUPAC3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESCN1CCN(CCN2CC(c3cccc(C(F)(F)F)c3)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)CC1
InChIInChI=1S/C29H30ClF3N4O2/c1-34-13-15-35(16-14-34)17-18-36-20-27(21-3-2-4-22(19-21)29(31,32)33)37(28(36)38)24-7-11-26(12-8-24)39-25-9-5-23(30)6-10-25/h2-12,19,27H,13-18,20H2,1H3
InChIKeyBQNLCAUGPFTKME-UHFFFAOYSA-N
MW559.03 g/mol
LogP6.38
Rot. Bonds7

About 3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (PubChem CID 59485844) has the molecular formula C29H30ClF3N4O2 and a molecular weight of 559.03 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
PubChem CID59485844
Molecular FormulaC29H30ClF3N4O2
Molecular Weight559.03 g/mol
Exact Mass558.20
IUPAC Name3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESCN1CCN(CCN2CC(c3cccc(C(F)(F)F)c3)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)CC1
InChIInChI=1S/C29H30ClF3N4O2/c1-34-13-15-35(16-14-34)17-18-36-20-27(21-3-2-4-22(19-21)29(31,32)33)37(28(36)38)24-7-11-26(12-8-24)39-25-9-5-23(30)6-10-25/h2-12,19,27H,13-18,20H2,1H3
InChIKeyBQNLCAUGPFTKME-UHFFFAOYSA-N
XLogP6.38
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.03
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The IUPAC name of 3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (CID 59485844) is 3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The canonical SMILES for 3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is CN1CCN(CCN2CC(c3cccc(C(F)(F)F)c3)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)CC1.
What is the InChIKey of 3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The InChIKey is BQNLCAUGPFTKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N4O2/c1-34-13-15-35(16-14-34)17-18-36-20-27(21-3-2-4-22(19-21)29(31,32)33)37(28(36)38)24-7-11-26(12-8-24)39-25-9-5-23(30)6-10-25/h2-12,19,27H,13-18,20H2,1H3.
What are the key properties of 3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one has a molecular weight of 559.03 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 59485844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).