1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone

C29H31F2NO3 — CID 14407125

IUPAC1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H31F2NO3/c1-20(33)24-7-12-27(28(19-24)34-2)35-18-17-32-15-13-23(14-16-32)29(21-3-8-25(30)9-4-21)22-5-10-26(31)11-6-22/h3-12,19,23,29H,13-18H2,1-2H3
InChIKeyHJRAUNMHERBPJG-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.10
Rot. Bonds9

About 1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone

1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone (PubChem CID 14407125) has the molecular formula C29H31F2NO3 and a molecular weight of 479.57 g/mol. Its IUPAC name is 1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone
PubChem CID14407125
Molecular FormulaC29H31F2NO3
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C29H31F2NO3/c1-20(33)24-7-12-27(28(19-24)34-2)35-18-17-32-15-13-23(14-16-32)29(21-3-8-25(30)9-4-21)22-5-10-26(31)11-6-22/h3-12,19,23,29H,13-18H2,1-2H3
InChIKeyHJRAUNMHERBPJG-UHFFFAOYSA-N
XLogP6.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone (CID 14407125) is 1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone?
The InChIKey is HJRAUNMHERBPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO3/c1-20(33)24-7-12-27(28(19-24)34-2)35-18-17-32-15-13-23(14-16-32)29(21-3-8-25(30)9-4-21)22-5-10-26(31)11-6-22/h3-12,19,23,29H,13-18H2,1-2H3.
What are the key properties of 1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone?
1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone has a molecular weight of 479.57 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]ethoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 14407125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).