2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid

C24H25F4N3O3 — CID 155827869

IUPAC2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESCOCCn1ccnc1C1CN(Cc2ccccc2F)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24FN3O.C2HF3O2/c1-27-13-12-26-11-10-24-22(26)20-16-25(14-17-6-2-4-8-19(17)20)15-18-7-3-5-9-21(18)23;3-2(4,5)1(6)7/h2-11,20H,12-16H2,1H3;(H,6,7)
InChIKeyOZCWXVHMMVWRFG-UHFFFAOYSA-N
MW479.47 g/mol
LogP4.45
Rot. Bonds6

About 2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid

2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (PubChem CID 155827869) has the molecular formula C24H25F4N3O3 and a molecular weight of 479.47 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
PubChem CID155827869
Molecular FormulaC24H25F4N3O3
Molecular Weight479.47 g/mol
Exact Mass479.18
IUPAC Name2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESCOCCn1ccnc1C1CN(Cc2ccccc2F)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24FN3O.C2HF3O2/c1-27-13-12-26-11-10-24-22(26)20-16-25(14-17-6-2-4-8-19(17)20)15-18-7-3-5-9-21(18)23;3-2(4,5)1(6)7/h2-11,20H,12-16H2,1H3;(H,6,7)
InChIKeyOZCWXVHMMVWRFG-UHFFFAOYSA-N
XLogP4.45
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (CID 155827869) is 2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is COCCn1ccnc1C1CN(Cc2ccccc2F)Cc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The InChIKey is OZCWXVHMMVWRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O.C2HF3O2/c1-27-13-12-26-11-10-24-22(26)20-16-25(14-17-6-2-4-8-19(17)20)15-18-7-3-5-9-21(18)23;3-2(4,5)1(6)7/h2-11,20H,12-16H2,1H3;(H,6,7).
What are the key properties of 2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid has a molecular weight of 479.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).