1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

C22H17ClF3N3O2 — CID 143702730

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESO=C1N(Cc2ccc(Cl)nc2)CC(c2cccc(C(F)(F)F)c2)N1c1ccc(O)cc1
InChIInChI=1S/C22H17ClF3N3O2/c23-20-9-4-14(11-27-20)12-28-13-19(15-2-1-3-16(10-15)22(24,25)26)29(21(28)31)17-5-7-18(30)8-6-17/h1-11,19,30H,12-13H2
InChIKeyNNKJLJIFIMHYRD-UHFFFAOYSA-N
MW447.84 g/mol
LogP5.64
Rot. Bonds4

About 1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one

1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (PubChem CID 143702730) has the molecular formula C22H17ClF3N3O2 and a molecular weight of 447.84 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
PubChem CID143702730
Molecular FormulaC22H17ClF3N3O2
Molecular Weight447.84 g/mol
Exact Mass447.10
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESO=C1N(Cc2ccc(Cl)nc2)CC(c2cccc(C(F)(F)F)c2)N1c1ccc(O)cc1
InChIInChI=1S/C22H17ClF3N3O2/c23-20-9-4-14(11-27-20)12-28-13-19(15-2-1-3-16(10-15)22(24,25)26)29(21(28)31)17-5-7-18(30)8-6-17/h1-11,19,30H,12-13H2
InChIKeyNNKJLJIFIMHYRD-UHFFFAOYSA-N
XLogP5.64
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one (CID 143702730) is 1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is O=C1N(Cc2ccc(Cl)nc2)CC(c2cccc(C(F)(F)F)c2)N1c1ccc(O)cc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
The InChIKey is NNKJLJIFIMHYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2/c23-20-9-4-14(11-27-20)12-28-13-19(15-2-1-3-16(10-15)22(24,25)26)29(21(28)31)17-5-7-18(30)8-6-17/h1-11,19,30H,12-13H2.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one?
1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one has a molecular weight of 447.84 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-(4-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 143702730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).