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

C30H33F2NO3 — CID 10100719

IUPAC1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2cccc(F)c2)c2cccc(F)c2)CC1
InChIInChI=1S/C30H33F2NO3/c1-21(34)23-10-11-28(29(20-23)35-2)36-17-5-14-33-15-12-22(13-16-33)30(24-6-3-8-26(31)18-24)25-7-4-9-27(32)19-25/h3-4,6-11,18-20,22,30H,5,12-17H2,1-2H3
InChIKeyHNFHPRINJNFNEY-UHFFFAOYSA-N
MW493.59 g/mol
LogP6.49
Rot. Bonds10

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

1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 10100719) has the molecular formula C30H33F2NO3 and a molecular weight of 493.59 g/mol. Its IUPAC name is 1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID10100719
Molecular FormulaC30H33F2NO3
Molecular Weight493.59 g/mol
Exact Mass493.24
IUPAC Name1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2cccc(F)c2)c2cccc(F)c2)CC1
InChIInChI=1S/C30H33F2NO3/c1-21(34)23-10-11-28(29(20-23)35-2)36-17-5-14-33-15-12-22(13-16-33)30(24-6-3-8-26(31)18-24)25-7-4-9-27(32)19-25/h3-4,6-11,18-20,22,30H,5,12-17H2,1-2H3
InChIKeyHNFHPRINJNFNEY-UHFFFAOYSA-N
XLogP6.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone (CID 10100719) is 1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCCN1CCC(C(c2cccc(F)c2)c2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is HNFHPRINJNFNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO3/c1-21(34)23-10-11-28(29(20-23)35-2)36-17-5-14-33-15-12-22(13-16-33)30(24-6-3-8-26(31)18-24)25-7-4-9-27(32)19-25/h3-4,6-11,18-20,22,30H,5,12-17H2,1-2H3.
What are the key properties of 1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 493.59 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 10100719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).