ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate

C30H33F2NO4 — CID 14407134

IUPACethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H33F2NO4/c1-2-36-29(34)27-6-3-4-7-28(27)37-21-5-18-33-19-16-24(17-20-33)30(35,22-8-12-25(31)13-9-22)23-10-14-26(32)15-11-23/h3-4,6-15,24,35H,2,5,16-21H2,1H3
InChIKeyJQBLCRRCBHPNJN-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.56
Rot. Bonds10

About ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate

ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate (PubChem CID 14407134) has the molecular formula C30H33F2NO4 and a molecular weight of 509.59 g/mol. Its IUPAC name is ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate
PubChem CID14407134
Molecular FormulaC30H33F2NO4
Molecular Weight509.59 g/mol
Exact Mass509.24
IUPAC Nameethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C30H33F2NO4/c1-2-36-29(34)27-6-3-4-7-28(27)37-21-5-18-33-19-16-24(17-20-33)30(35,22-8-12-25(31)13-9-22)23-10-14-26(32)15-11-23/h3-4,6-15,24,35H,2,5,16-21H2,1H3
InChIKeyJQBLCRRCBHPNJN-UHFFFAOYSA-N
XLogP5.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
CID 23036403
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
CID 14407099
2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid
CID 19983080
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854
5-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]pentyl N-methylcarbamate
CID 15042256
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-2-methoxyphenyl]ethanone
CID 14407140
benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate
CID 15020369
4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzonitrile
CID 14407100
O-ethyl 5-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]pentanethioate
CID 139675543
[1-[4-(4-fluorophenyl)pentyl]piperidin-4-yl]-diphenylmethanol
CID 126669285
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate
CID 51049667
diethyl 2-ethyl-2-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propanedioate
CID 134872458

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate?
The IUPAC name of ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate (CID 14407134) is ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate.
What is the SMILES notation for ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate?
The canonical SMILES for ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate is CCOC(=O)c1ccccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate?
The InChIKey is JQBLCRRCBHPNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO4/c1-2-36-29(34)27-6-3-4-7-28(27)37-21-5-18-33-19-16-24(17-20-33)30(35,22-8-12-25(31)13-9-22)23-10-14-26(32)15-11-23/h3-4,6-15,24,35H,2,5,16-21H2,1H3.
What are the key properties of ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate?
ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate has a molecular weight of 509.59 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate is sourced from PubChem (CID 14407134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).