2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one

C23H19F3N4O3 — CID 45488112

IUPAC2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
SMILESCOc1ncccc1-c1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C23H19F3N4O3/c1-30-20(31)22(29-21(30)27,15-8-10-17(11-9-15)33-23(24,25)26)16-6-3-5-14(13-16)18-7-4-12-28-19(18)32-2/h3-13H,1-2H3,(H2,27,29)
InChIKeyKERCJRSYQSWRIP-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.69
Rot. Bonds5

About 2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one

2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one (PubChem CID 45488112) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
PubChem CID45488112
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
SMILESCOc1ncccc1-c1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C23H19F3N4O3/c1-30-20(31)22(29-21(30)27,15-8-10-17(11-9-15)33-23(24,25)26)16-6-3-5-14(13-16)18-7-4-12-28-19(18)32-2/h3-13H,1-2H3,(H2,27,29)
InChIKeyKERCJRSYQSWRIP-UHFFFAOYSA-N
XLogP3.69
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
The IUPAC name of 2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one (CID 45488112) is 2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
The canonical SMILES for 2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one is COc1ncccc1-c1cccc(C2(c3ccc(OC(F)(F)F)cc3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of 2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
The InChIKey is KERCJRSYQSWRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3/c1-30-20(31)22(29-21(30)27,15-8-10-17(11-9-15)33-23(24,25)26)16-6-3-5-14(13-16)18-7-4-12-28-19(18)32-2/h3-13H,1-2H3,(H2,27,29).
What are the key properties of 2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one?
2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one has a molecular weight of 456.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(2-methoxy-3-pyridinyl)phenyl]-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one is sourced from PubChem (CID 45488112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).