2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one

C27H24F3N3O4 — CID 24991142

IUPAC2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one
SMILESCOc1ccc(OC(F)(F)F)c(-c2cccc(C3(c4ccc5c(c4)CCCO5)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C27H24F3N3O4/c1-33-24(34)26(32-25(33)31,19-8-10-22-17(14-19)6-4-12-36-22)18-7-3-5-16(13-18)21-15-20(35-2)9-11-23(21)37-27(28,29)30/h3,5,7-11,13-15H,4,6,12H2,1-2H3,(H2,31,32)
InChIKeyPGLCCUAWHPFWBE-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.62
Rot. Bonds5

About 2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one

2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one (PubChem CID 24991142) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is 2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one
PubChem CID24991142
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one
SMILESCOc1ccc(OC(F)(F)F)c(-c2cccc(C3(c4ccc5c(c4)CCCO5)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C27H24F3N3O4/c1-33-24(34)26(32-25(33)31,19-8-10-22-17(14-19)6-4-12-36-22)18-7-3-5-16(13-18)21-15-20(35-2)9-11-23(21)37-27(28,29)30/h3,5,7-11,13-15H,4,6,12H2,1-2H3,(H2,31,32)
InChIKeyPGLCCUAWHPFWBE-UHFFFAOYSA-N
XLogP4.62
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one (CID 24991142) is 2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one is COc1ccc(OC(F)(F)F)c(-c2cccc(C3(c4ccc5c(c4)CCCO5)N=C(N)N(C)C3=O)c2)c1.
What is the InChIKey of 2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one?
The InChIKey is PGLCCUAWHPFWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-33-24(34)26(32-25(33)31,19-8-10-22-17(14-19)6-4-12-36-22)18-7-3-5-16(13-18)21-15-20(35-2)9-11-23(21)37-27(28,29)30/h3,5,7-11,13-15H,4,6,12H2,1-2H3,(H2,31,32).
What are the key properties of 2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one?
2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one has a molecular weight of 511.50 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 24991142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).