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

C25H28F3N3O4 — CID 155831020

IUPAC4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESCOCCn1ccnc1C1CN(Cc2cccc(OC)c2)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N3O2.C2HF3O2/c1-27-13-12-26-11-10-24-23(26)22-17-25(16-19-7-3-4-9-21(19)22)15-18-6-5-8-20(14-18)28-2;3-2(4,5)1(6)7/h3-11,14,22H,12-13,15-17H2,1-2H3;(H,6,7)
InChIKeyKUHIFYYCAJACSB-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.32
Rot. Bonds7

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

4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (PubChem CID 155831020) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
PubChem CID155831020
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESCOCCn1ccnc1C1CN(Cc2cccc(OC)c2)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N3O2.C2HF3O2/c1-27-13-12-26-11-10-24-23(26)22-17-25(16-19-7-3-4-9-21(19)22)15-18-6-5-8-20(14-18)28-2;3-2(4,5)1(6)7/h3-11,14,22H,12-13,15-17H2,1-2H3;(H,6,7)
InChIKeyKUHIFYYCAJACSB-UHFFFAOYSA-N
XLogP4.32
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
CID 155827869
2-[[4-[1-(2-methoxyethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-thiazole
CID 131668827
7-(cyclopropylmethoxymethyl)-5-[(3-methoxyphenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 171694574
7-(cyclopropylmethoxymethyl)-5-[(3-methoxyphenyl)methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155841987
8-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171692683
4-[[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methyl]benzoic acid
CID 97122082
2-[[9-[(3-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155849197
1-[4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 131668819
(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853699
7-[(3-fluorophenyl)methyl]-9-(2-methoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155824172
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
(3aR,8aR)-6-[(3-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155855177

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (CID 155831020) is 4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is COCCn1ccnc1C1CN(Cc2cccc(OC)c2)Cc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The InChIKey is KUHIFYYCAJACSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.C2HF3O2/c1-27-13-12-26-11-10-24-23(26)22-17-25(16-19-7-3-4-9-21(19)22)15-18-6-5-8-20(14-18)28-2;3-2(4,5)1(6)7/h3-11,14,22H,12-13,15-17H2,1-2H3;(H,6,7).
What are the key properties of 4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid has a molecular weight of 491.51 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyethyl)imidazol-2-yl]-2-[(3-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).