1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione

C16H11ClF3N3O3 — CID 87457281

IUPAC1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
SMILESO=C1CN(Cc2ccnc(Cl)c2)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11ClF3N3O3/c17-13-7-10(5-6-21-13)8-22-9-14(24)23(15(22)25)11-1-3-12(4-2-11)26-16(18,19)20/h1-7H,8-9H2
InChIKeyBOTYIYMHZKRAHO-UHFFFAOYSA-N
MW385.73 g/mol
LogP3.60
Rot. Bonds4

About 1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione

1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione (PubChem CID 87457281) has the molecular formula C16H11ClF3N3O3 and a molecular weight of 385.73 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
PubChem CID87457281
Molecular FormulaC16H11ClF3N3O3
Molecular Weight385.73 g/mol
Exact Mass385.04
IUPAC Name1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
SMILESO=C1CN(Cc2ccnc(Cl)c2)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H11ClF3N3O3/c17-13-7-10(5-6-21-13)8-22-9-14(24)23(15(22)25)11-1-3-12(4-2-11)26-16(18,19)20/h1-7H,8-9H2
InChIKeyBOTYIYMHZKRAHO-UHFFFAOYSA-N
XLogP3.60
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.73
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione (CID 87457281) is 1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione is O=C1CN(Cc2ccnc(Cl)c2)C(=O)N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
The InChIKey is BOTYIYMHZKRAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O3/c17-13-7-10(5-6-21-13)8-22-9-14(24)23(15(22)25)11-1-3-12(4-2-11)26-16(18,19)20/h1-7H,8-9H2.
What are the key properties of 1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione?
1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione has a molecular weight of 385.73 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 87457281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).