4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)

C23H31F7N2O4 — CID 154890872

IUPAC4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccccc1CC1CCN(CCN2CCCCC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29FN2.2C2HF3O2/c20-19-7-3-2-6-18(19)16-17-8-12-22(13-9-17)15-14-21-10-4-1-5-11-21;2*3-2(4,5)1(6)7/h2-3,6-7,17H,1,4-5,8-16H2;2*(H,6,7)
InChIKeyLMAXEFUZIATOAV-UHFFFAOYSA-N
MW532.50 g/mol
LogP4.83
Rot. Bonds5

About 4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)

4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890872) has the molecular formula C23H31F7N2O4 and a molecular weight of 532.50 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890872
Molecular FormulaC23H31F7N2O4
Molecular Weight532.50 g/mol
Exact Mass532.22
IUPAC Name4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccccc1CC1CCN(CCN2CCCCC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29FN2.2C2HF3O2/c20-19-7-3-2-6-18(19)16-17-8-12-22(13-9-17)15-14-21-10-4-1-5-11-21;2*3-2(4,5)1(6)7/h2-3,6-7,17H,1,4-5,8-16H2;2*(H,6,7)
InChIKeyLMAXEFUZIATOAV-UHFFFAOYSA-N
XLogP4.83
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 10434854
3-[3,5-Bis(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19802629
Oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane
CID 19802633
2-[4-[Bis(4-fluorophenyl)methyl]piperidin-1-yl]acetic acid
CID 19992291
1-(4-Phenylcyclohexyl)piperazine;2,2,2-trifluoroacetic acid
CID 21182439
1-(3,3-Diphenylpropyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 22254650
1-(3-Phenylbutyl)piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 22254657
2-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]acetic acid
CID 59036689
4-[(4-Fluorophenyl)methyl]-4-(piperidin-1-ylmethyl)piperidine-1-carboxylic acid
CID 69121810
2-[4-[4,4-Bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid
CID 69173970
2-[4-[(2,6-Difluorophenyl)methyl]piperidin-1-yl]acetic acid
CID 69352048
2-[4-[(2-Fluorophenyl)methyl]piperidin-1-yl]acetic acid
CID 69367241

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154890872) is 4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is Fc1ccccc1CC1CCN(CCN2CCCCC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LMAXEFUZIATOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2.2C2HF3O2/c20-19-7-3-2-6-18(19)16-17-8-12-22(13-9-17)15-14-21-10-4-1-5-11-21;2*3-2(4,5)1(6)7/h2-3,6-7,17H,1,4-5,8-16H2;2*(H,6,7).
What are the key properties of 4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ylethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).