2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

C23H29F6N3O5 — CID 154891430

IUPAC2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(CN2CCN(C)C(CCO)C2)c2cccc(C)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O.2C2HF3O2/c1-14-5-4-6-18-16(11-15(2)20-19(14)18)12-22-9-8-21(3)17(13-22)7-10-23;2*3-2(4,5)1(6)7/h4-6,11,17,23H,7-10,12-13H2,1-3H3;2*(H,6,7)
InChIKeyGOZMWVQQQGDARJ-UHFFFAOYSA-N
MW541.49 g/mol
LogP3.62
Rot. Bonds4

About 2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891430) has the molecular formula C23H29F6N3O5 and a molecular weight of 541.49 g/mol. Its IUPAC name is 2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891430
Molecular FormulaC23H29F6N3O5
Molecular Weight541.49 g/mol
Exact Mass541.20
IUPAC Name2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(CN2CCN(C)C(CCO)C2)c2cccc(C)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O.2C2HF3O2/c1-14-5-4-6-18-16(11-15(2)20-19(14)18)12-22-9-8-21(3)17(13-22)7-10-23;2*3-2(4,5)1(6)7/h4-6,11,17,23H,7-10,12-13H2,1-3H3;2*(H,6,7)
InChIKeyGOZMWVQQQGDARJ-UHFFFAOYSA-N
XLogP3.62
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[2-(3-chlorophenyl)ethyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 171321187
2-(2,8-dimethylquinolin-4-yl)acetic acid
CID 82447836
2-[4-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-methylpiperazin-2-yl]ethanol;2,2,2-trifluoroacetic acid
CID 154886299
2-[1-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]ethanol
CID 45213559
4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-3-methylbenzoic acid
CID 114485539
2-[(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 92770253
[1-methyl-4-[[5-(3-phenylphenyl)-1,3-oxazol-2-yl]methyl]piperazin-2-yl]methanol;2,2,2-trifluoroacetic acid
CID 166364314
2-[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 45179635
2-[(2S)-1-methyl-4-(quinolin-3-ylmethyl)piperazin-2-yl]ethanol
CID 39818455
(2,8-dimethylquinolin-4-yl)-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 96575693
2-[(2R)-1-methyl-4-[(7-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]piperazin-2-yl]ethanol
CID 95869483
2-[(2S)-4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 51633509

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 154891430) is 2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is Cc1cc(CN2CCN(C)C(CCO)C2)c2cccc(C)c2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GOZMWVQQQGDARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O.2C2HF3O2/c1-14-5-4-6-18-16(11-15(2)20-19(14)18)12-22-9-8-21(3)17(13-22)7-10-23;2*3-2(4,5)1(6)7/h4-6,11,17,23H,7-10,12-13H2,1-3H3;2*(H,6,7).
What are the key properties of 2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,8-dimethylquinolin-4-yl)methyl]-1-methylpiperazin-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).