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

C27H25ClF3N3O4 — CID 24991141

IUPAC2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)c(-c2cccc(C3(c4ccc5c(c4)CCCO5)N=C(N)N(C)C3=O)c2)c1.Cl
InChIInChI=1S/C27H24F3N3O4.ClH/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);1H
InChIKeyXXJUNNXPTOEGSU-UHFFFAOYSA-N
MW547.96 g/mol
LogP5.04
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;hydrochloride

2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride (PubChem CID 24991141) has the molecular formula C27H25ClF3N3O4 and a molecular weight of 547.96 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;hydrochloride.

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;hydrochloride
PubChem CID24991141
Molecular FormulaC27H25ClF3N3O4
Molecular Weight547.96 g/mol
Exact Mass547.15
IUPAC Name2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride
SMILESCOc1ccc(OC(F)(F)F)c(-c2cccc(C3(c4ccc5c(c4)CCCO5)N=C(N)N(C)C3=O)c2)c1.Cl
InChIInChI=1S/C27H24F3N3O4.ClH/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);1H
InChIKeyXXJUNNXPTOEGSU-UHFFFAOYSA-N
XLogP5.04
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.96
LogP ≤ 55.04
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;hydrochloride?
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;hydrochloride (CID 24991141) is 2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride.
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;hydrochloride?
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;hydrochloride is COc1ccc(OC(F)(F)F)c(-c2cccc(C3(c4ccc5c(c4)CCCO5)N=C(N)N(C)C3=O)c2)c1.Cl.
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;hydrochloride?
The InChIKey is XXJUNNXPTOEGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4.ClH/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);1H.
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;hydrochloride?
2-amino-5-(3,4-dihydro-2H-chromen-6-yl)-5-[3-[5-methoxy-2-(trifluoromethoxy)phenyl]phenyl]-3-methylimidazol-4-one;hydrochloride has a molecular weight of 547.96 g/mol, XLogP of 5.04, 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;hydrochloride is sourced from PubChem (CID 24991141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).