4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one

C25H26F7N3O2 — CID 22960739

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one
SMILESO=C1NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CN1CCN1CCCC1
InChIInChI=1S/C25H26F7N3O2/c26-21-5-3-18(4-6-21)23(15-35(22(36)33-23)10-9-34-7-1-2-8-34)16-37-14-17-11-19(24(27,28)29)13-20(12-17)25(30,31)32/h3-6,11-13H,1-2,7-10,14-16H2,(H,33,36)
InChIKeyFULCONZCBWSUCG-UHFFFAOYSA-N
MW533.49 g/mol
LogP5.40
Rot. Bonds8

About 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one

4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one (PubChem CID 22960739) has the molecular formula C25H26F7N3O2 and a molecular weight of 533.49 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one
PubChem CID22960739
Molecular FormulaC25H26F7N3O2
Molecular Weight533.49 g/mol
Exact Mass533.19
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one
SMILESO=C1NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CN1CCN1CCCC1
InChIInChI=1S/C25H26F7N3O2/c26-21-5-3-18(4-6-21)23(15-35(22(36)33-23)10-9-34-7-1-2-8-34)16-37-14-17-11-19(24(27,28)29)13-20(12-17)25(30,31)32/h3-6,11-13H,1-2,7-10,14-16H2,(H,33,36)
InChIKeyFULCONZCBWSUCG-UHFFFAOYSA-N
XLogP5.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one (CID 22960739) is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one is O=C1NC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccc(F)cc2)CN1CCN1CCCC1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one?
The InChIKey is FULCONZCBWSUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F7N3O2/c26-21-5-3-18(4-6-21)23(15-35(22(36)33-23)10-9-34-7-1-2-8-34)16-37-14-17-11-19(24(27,28)29)13-20(12-17)25(30,31)32/h3-6,11-13H,1-2,7-10,14-16H2,(H,33,36).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one?
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one has a molecular weight of 533.49 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one is sourced from PubChem (CID 22960739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).