methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate

C30H33F2NO4 — CID 15020379

IUPACmethyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C30H33F2NO4/c1-35-28-20-24(30(34)36-2)8-13-27(28)37-19-3-16-33-17-14-23(15-18-33)29(21-4-9-25(31)10-5-21)22-6-11-26(32)12-7-22/h4-13,20,23,29H,3,14-19H2,1-2H3
InChIKeyBFCOJXSJGZXOOA-UHFFFAOYSA-N
MW509.59 g/mol
LogP6.07
Rot. Bonds10

About methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate

methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate (PubChem CID 15020379) has the molecular formula C30H33F2NO4 and a molecular weight of 509.59 g/mol. Its IUPAC name is methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate
PubChem CID15020379
Molecular FormulaC30H33F2NO4
Molecular Weight509.59 g/mol
Exact Mass509.24
IUPAC Namemethyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C30H33F2NO4/c1-35-28-20-24(30(34)36-2)8-13-27(28)37-19-3-16-33-17-14-23(15-18-33)29(21-4-9-25(31)10-5-21)22-6-11-26(32)12-7-22/h4-13,20,23,29H,3,14-19H2,1-2H3
InChIKeyBFCOJXSJGZXOOA-UHFFFAOYSA-N
XLogP6.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.07
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 methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate (CID 15020379) is methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate is COC(=O)c1ccc(OCCCN2CCC(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1.
What is the InChIKey of methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate?
The InChIKey is BFCOJXSJGZXOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO4/c1-35-28-20-24(30(34)36-2)8-13-27(28)37-19-3-16-33-17-14-23(15-18-33)29(21-4-9-25(31)10-5-21)22-6-11-26(32)12-7-22/h4-13,20,23,29H,3,14-19H2,1-2H3.
What are the key properties of methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate?
methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate has a molecular weight of 509.59 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxybenzoate is sourced from PubChem (CID 15020379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).