1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C27H36F3N3O3 — CID 167948430

IUPAC1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCN(Cc2ccc(-c3ccc(OCCCN4CCCC4)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N3O.C2HF3O2/c26-24-12-17-28(18-13-24)20-21-4-6-22(7-5-21)23-8-10-25(11-9-23)29-19-3-16-27-14-1-2-15-27;3-2(4,5)1(6)7/h4-11,24H,1-3,12-20,26H2;(H,6,7)
InChIKeyUUQCAPNTMXCNNM-UHFFFAOYSA-N
MW507.60 g/mol
LogP4.77
Rot. Bonds8

About 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 167948430) has the molecular formula C27H36F3N3O3 and a molecular weight of 507.60 g/mol. Its IUPAC name is 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID167948430
Molecular FormulaC27H36F3N3O3
Molecular Weight507.60 g/mol
Exact Mass507.27
IUPAC Name1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESNC1CCN(Cc2ccc(-c3ccc(OCCCN4CCCC4)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N3O.C2HF3O2/c26-24-12-17-28(18-13-24)20-21-4-6-22(7-5-21)23-8-10-25(11-9-23)29-19-3-16-27-14-1-2-15-27;3-2(4,5)1(6)7/h4-11,24H,1-3,12-20,26H2;(H,6,7)
InChIKeyUUQCAPNTMXCNNM-UHFFFAOYSA-N
XLogP4.77
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-aminopiperidin-1-yl)propoxy]benzoic acid
CID 129300145
2-[2-[2-[2-[4-[(4-aminopiperidin-1-yl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylimino-iminoazanium;bis(2,2,2-trifluoroacetic acid)
CID 157454719
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate
CID 44592166
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-amine
CID 23312445
2-[4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 110888313
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 167948430) is 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is NC1CCN(Cc2ccc(-c3ccc(OCCCN4CCCC4)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UUQCAPNTMXCNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O.C2HF3O2/c26-24-12-17-28(18-13-24)20-21-4-6-22(7-5-21)23-8-10-25(11-9-23)29-19-3-16-27-14-1-2-15-27;3-2(4,5)1(6)7/h4-11,24H,1-3,12-20,26H2;(H,6,7).
What are the key properties of 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 507.60 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167948430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).