3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)

C23H31F6N3O5 — CID 154884636

IUPAC3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC1CCCN(CCC(=O)N2CCN(c3ccccc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O.2C2HF3O2/c1-17-6-5-10-20(16-17)11-9-19(23)22-14-12-21(13-15-22)18-7-3-2-4-8-18;2*3-2(4,5)1(6)7/h2-4,7-8,17H,5-6,9-16H2,1H3;2*(H,6,7)
InChIKeyMOPJQAWTWTWEKY-UHFFFAOYSA-N
MW543.51 g/mol
LogP3.72
Rot. Bonds4

About 3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)

3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154884636) has the molecular formula C23H31F6N3O5 and a molecular weight of 543.51 g/mol. Its IUPAC name is 3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154884636
Molecular FormulaC23H31F6N3O5
Molecular Weight543.51 g/mol
Exact Mass543.22
IUPAC Name3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCC1CCCN(CCC(=O)N2CCN(c3ccccc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O.2C2HF3O2/c1-17-6-5-10-20(16-17)11-9-19(23)22-14-12-21(13-15-22)18-7-3-2-4-8-18;2*3-2(4,5)1(6)7/h2-4,7-8,17H,5-6,9-16H2,1H3;2*(H,6,7)
InChIKeyMOPJQAWTWTWEKY-UHFFFAOYSA-N
XLogP3.72
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111092132
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
(3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950964
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 109004012
[4-(3-methylpiperidine-1-carbonyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 109048199
N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961354
3-[(3S)-3-methylpiperidin-1-yl]-N-phenylpropanamide
CID 739976
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
3-(3-methylpiperidin-1-yl)-1-(4-phenylphenyl)propan-1-one
CID 82051046
3-(3-benzylpiperidin-1-yl)-1-piperazin-1-ylpropan-1-one
CID 120981580
3-[(3R)-3-methylpiperidin-1-yl]propanoic acid
CID 7258528

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 154884636) is 3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) is CC1CCCN(CCC(=O)N2CCN(c3ccccc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MOPJQAWTWTWEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.2C2HF3O2/c1-17-6-5-10-20(16-17)11-9-19(23)22-14-12-21(13-15-22)18-7-3-2-4-8-18;2*3-2(4,5)1(6)7/h2-4,7-8,17H,5-6,9-16H2,1H3;2*(H,6,7).
What are the key properties of 3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)?
3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 543.51 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154884636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).