benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate

C37H39F2NO6 — CID 15020369

IUPACbenzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate
SMILESCOc1cc(C(O)C(=O)OCc2ccccc2)ccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C37H39F2NO6/c1-44-34-24-27(35(41)36(42)46-25-26-6-3-2-4-7-26)8-17-33(34)45-23-5-20-40-21-18-30(19-22-40)37(43,28-9-13-31(38)14-10-28)29-11-15-32(39)16-12-29/h2-4,6-17,24,30,35,41,43H,5,18-23,25H2,1H3
InChIKeyOMZJVJMRHXYVRK-UHFFFAOYSA-N
MW631.72 g/mol
LogP6.17
Rot. Bonds13

About benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate

benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate (PubChem CID 15020369) has the molecular formula C37H39F2NO6 and a molecular weight of 631.72 g/mol. Its IUPAC name is benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namebenzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate
PubChem CID15020369
Molecular FormulaC37H39F2NO6
Molecular Weight631.72 g/mol
Exact Mass631.27
IUPAC Namebenzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate
SMILESCOc1cc(C(O)C(=O)OCc2ccccc2)ccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C37H39F2NO6/c1-44-34-24-27(35(41)36(42)46-25-26-6-3-2-4-7-26)8-17-33(34)45-23-5-20-40-21-18-30(19-22-40)37(43,28-9-13-31(38)14-10-28)29-11-15-32(39)16-12-29/h2-4,6-17,24,30,35,41,43H,5,18-23,25H2,1H3
InChIKeyOMZJVJMRHXYVRK-UHFFFAOYSA-N
XLogP6.17
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate with MolForge

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Related Compounds

2-[4-[3-[4-[(4-fluorophenyl)-hydroxy-phenylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-oxoacetic acid
CID 19983080
ethyl 2-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]benzoate
CID 14407134
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]-2-methoxyphenyl]ethanone
CID 14407140
[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-diphenylmethanol
CID 3435769
1-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methylphenyl]ethanone
CID 14407099
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854
benzyl 4-[bis(3,4-dimethoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 45104642
[1-[4-(4-fluorophenyl)pentyl]piperidin-4-yl]-diphenylmethanol
CID 126669285
4-[[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid
CID 155162933
4-[(S)-[4-(2-fluoroethoxy)-3-methoxyphenyl]-hydroxy-phenylmethyl]piperidine-1-carboxylic acid
CID 155162920
5-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]pentyl N-methylcarbamate
CID 15042256

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate?
The IUPAC name of benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate (CID 15020369) is benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate.
What is the SMILES notation for benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate?
The canonical SMILES for benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate is COc1cc(C(O)C(=O)OCc2ccccc2)ccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate?
The InChIKey is OMZJVJMRHXYVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2NO6/c1-44-34-24-27(35(41)36(42)46-25-26-6-3-2-4-7-26)8-17-33(34)45-23-5-20-40-21-18-30(19-22-40)37(43,28-9-13-31(38)14-10-28)29-11-15-32(39)16-12-29/h2-4,6-17,24,30,35,41,43H,5,18-23,25H2,1H3.
What are the key properties of benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate?
benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate has a molecular weight of 631.72 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[3-[4-[bis(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]-2-hydroxyacetate is sourced from PubChem (CID 15020369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).