2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)

C25H37F6N3O4 — CID 154891126

IUPAC2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCN(CCN2CCC(c3ccccc3)CC2)CC1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H35N3.2C2HF3O2/c1-18(2)24-16-15-23(17-19(24)3)14-13-22-11-9-21(10-12-22)20-7-5-4-6-8-20;2*3-2(4,5)1(6)7/h4-8,18-19,21H,9-17H2,1-3H3;2*(H,6,7)
InChIKeyYSJHCPZJOXIKQX-UHFFFAOYSA-N
MW557.58 g/mol
LogP4.55
Rot. Bonds5

About 2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)

2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891126) has the molecular formula C25H37F6N3O4 and a molecular weight of 557.58 g/mol. Its IUPAC name is 2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891126
Molecular FormulaC25H37F6N3O4
Molecular Weight557.58 g/mol
Exact Mass557.27
IUPAC Name2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1CCN(CCN2CCC(c3ccccc3)CC2)CC1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H35N3.2C2HF3O2/c1-18(2)24-16-15-23(17-19(24)3)14-13-22-11-9-21(10-12-22)20-7-5-4-6-8-20;2*3-2(4,5)1(6)7/h4-8,18-19,21H,9-17H2,1-3H3;2*(H,6,7)
InChIKeyYSJHCPZJOXIKQX-UHFFFAOYSA-N
XLogP4.55
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Phenylcyclohexyl)piperazine;2,2,2-trifluoroacetic acid
CID 21182439
1-(2,2-Diphenylethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 22182392
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-[2-Methyl-4-[phenyl-[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 42641653
2-[2-Methyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 42641654
2-[4-[4,4-Bis(4-fluorophenyl)butyl]piperazin-1-yl]acetic acid
CID 69173970
1-(4-Phenylbutyl)piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 88031241
(2S)-4-methyl-2-[3-[(2R,6S)-1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pentanoic acid
CID 88242240
4-Fluoro-4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422430
4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422431
Acetic acid;1-(1-cyclohexyl-4-methylpent-4-en-2-ynyl)piperidine;trifluoromethylbenzene
CID 143215770

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid) (CID 154891126) is 2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid) is CC(C)N1CCN(CCN2CCC(c3ccccc3)CC2)CC1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YSJHCPZJOXIKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3.2C2HF3O2/c1-18(2)24-16-15-23(17-19(24)3)14-13-22-11-9-21(10-12-22)20-7-5-4-6-8-20;2*3-2(4,5)1(6)7/h4-8,18-19,21H,9-17H2,1-3H3;2*(H,6,7).
What are the key properties of 2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid)?
2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.58 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(4-phenylpiperidin-1-yl)ethyl]-1-propan-2-ylpiperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).