[1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate

C31H43ClFNO2 — CID 15391630

IUPAC[1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate
SMILESCCCCCCCCCCC(=O)OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C31H43ClFNO2/c1-2-3-4-5-6-7-8-9-10-31(35)36-30(27-13-15-28(32)16-14-27)24-34-21-19-26(20-22-34)23-25-11-17-29(33)18-12-25/h11-18,26,30H,2-10,19-24H2,1H3
InChIKeyRBXJKIQJPRTLSP-UHFFFAOYSA-N
MW516.14 g/mol
LogP8.55
Rot. Bonds15

About [1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate

[1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate (PubChem CID 15391630) has the molecular formula C31H43ClFNO2 and a molecular weight of 516.14 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate
PubChem CID15391630
Molecular FormulaC31H43ClFNO2
Molecular Weight516.14 g/mol
Exact Mass515.30
IUPAC Name[1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate
SMILESCCCCCCCCCCC(=O)OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C31H43ClFNO2/c1-2-3-4-5-6-7-8-9-10-31(35)36-30(27-13-15-28(32)16-14-27)24-34-21-19-26(20-22-34)23-25-11-17-29(33)18-12-25/h11-18,26,30H,2-10,19-24H2,1H3
InChIKeyRBXJKIQJPRTLSP-UHFFFAOYSA-N
XLogP8.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.14
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate
CID 21422355
[1-[2-(4-chlorophenyl)-2-methoxyethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 23503572
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-(methylamino)propan-2-ol
CID 59036687
[1-(4-ethylphenyl)-2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl] methyl carbonate;(4-fluorophenyl)-piperidin-4-ylmethanone
CID 160879355
ethyl 7-[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]heptanoate
CID 19094159
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl acetate
CID 174459839
methyl 6-[4-[bis(4-fluorophenyl)methoxy]piperidin-1-yl]hexanoate;hydrochloride
CID 67903111
1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 13037800
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] undecanoate;hydrochloride
CID 171380006
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-fluorobenzoate
CID 18919757

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate?
The IUPAC name of [1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate (CID 15391630) is [1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate?
The canonical SMILES for [1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate is CCCCCCCCCCC(=O)OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate?
The InChIKey is RBXJKIQJPRTLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClFNO2/c1-2-3-4-5-6-7-8-9-10-31(35)36-30(27-13-15-28(32)16-14-27)24-34-21-19-26(20-22-34)23-25-11-17-29(33)18-12-25/h11-18,26,30H,2-10,19-24H2,1H3.
What are the key properties of [1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate?
[1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate has a molecular weight of 516.14 g/mol, XLogP of 8.55, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate is sourced from PubChem (CID 15391630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).