[4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate

C28H37F3N2O3 — CID 69241278

IUPAC[4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate
SMILESCN(C)CCC(Cc1ccccc1)(OC(=O)C(F)(F)F)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C28H37F3N2O3/c1-32(2)20-16-27(36-26(34)28(29,30)31,22-23-10-5-3-6-11-23)24-12-14-25(15-13-24)35-21-9-19-33-17-7-4-8-18-33/h3,5-6,10-15H,4,7-9,16-22H2,1-2H3
InChIKeyJVCCKSWXNZKBPH-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.44
Rot. Bonds12

About [4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate

[4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 69241278) has the molecular formula C28H37F3N2O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is [4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate
PubChem CID69241278
Molecular FormulaC28H37F3N2O3
Molecular Weight506.61 g/mol
Exact Mass506.28
IUPAC Name[4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate
SMILESCN(C)CCC(Cc1ccccc1)(OC(=O)C(F)(F)F)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C28H37F3N2O3/c1-32(2)20-16-27(36-26(34)28(29,30)31,22-23-10-5-3-6-11-23)24-12-14-25(15-13-24)35-21-9-19-33-17-7-4-8-18-33/h3,5-6,10-15H,4,7-9,16-22H2,1-2H3
InChIKeyJVCCKSWXNZKBPH-UHFFFAOYSA-N
XLogP5.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate (CID 69241278) is [4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate is CN(C)CCC(Cc1ccccc1)(OC(=O)C(F)(F)F)c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of [4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is JVCCKSWXNZKBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N2O3/c1-32(2)20-16-27(36-26(34)28(29,30)31,22-23-10-5-3-6-11-23)24-12-14-25(15-13-24)35-21-9-19-33-17-7-4-8-18-33/h3,5-6,10-15H,4,7-9,16-22H2,1-2H3.
What are the key properties of [4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate?
[4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 506.61 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69241278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).