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

C33H37F3N2O3 — CID 140537009

IUPAC[4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CC(c2ccccc2)(c2ccccc2)CCN1c1ccc(OCCCN2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C33H37F3N2O3/c34-33(35,36)31(39)41-30-25-32(26-11-4-1-5-12-26,27-13-6-2-7-14-27)19-23-38(30)28-15-17-29(18-16-28)40-24-10-22-37-20-8-3-9-21-37/h1-2,4-7,11-18,30H,3,8-10,19-25H2
InChIKeySQKZMXXTQNDCCR-UHFFFAOYSA-N
MW566.66 g/mol
LogP6.96
Rot. Bonds9

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

[4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140537009) has the molecular formula C33H37F3N2O3 and a molecular weight of 566.66 g/mol. Its IUPAC name is [4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate
PubChem CID140537009
Molecular FormulaC33H37F3N2O3
Molecular Weight566.66 g/mol
Exact Mass566.28
IUPAC Name[4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1CC(c2ccccc2)(c2ccccc2)CCN1c1ccc(OCCCN2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C33H37F3N2O3/c34-33(35,36)31(39)41-30-25-32(26-11-4-1-5-12-26,27-13-6-2-7-14-27)19-23-38(30)28-15-17-29(18-16-28)40-24-10-22-37-20-8-3-9-21-37/h1-2,4-7,11-18,30H,3,8-10,19-25H2
InChIKeySQKZMXXTQNDCCR-UHFFFAOYSA-N
XLogP6.96
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-hydroxy-4-(4-methoxyphenyl)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate
CID 140537005
phenyl-[1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-4-yl]methanone
CID 66783871
N-[4-[3-(azepan-1-yl)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658483
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid
CID 152783651
4-phenyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100679278
1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one
CID 57169720
[4-(dimethylamino)-1-phenyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]butan-2-yl] 2,2,2-trifluoroacetate
CID 69241278
3,4-dihydro-2H-quinolin-1-yl-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10362298
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744

Frequently Asked Questions

What is the IUPAC name of [4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate (CID 140537009) is [4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate is O=C(OC1CC(c2ccccc2)(c2ccccc2)CCN1c1ccc(OCCCN2CCCCC2)cc1)C(F)(F)F.
What is the InChIKey of [4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is SQKZMXXTQNDCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N2O3/c34-33(35,36)31(39)41-30-25-32(26-11-4-1-5-12-26,27-13-6-2-7-14-27)19-23-38(30)28-15-17-29(18-16-28)40-24-10-22-37-20-8-3-9-21-37/h1-2,4-7,11-18,30H,3,8-10,19-25H2.
What are the key properties of [4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate?
[4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 566.66 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-diphenyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]piperidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140537009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).