1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one

C34H35FN2O2 — CID 70940743

IUPAC1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESCOc1ccc(C(c2ccc(CF)cc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H35FN2O2/c1-39-31-18-16-30(17-19-31)34(29-14-12-26(25-35)13-15-29)37-22-20-36(21-23-37)33(38)24-32(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-19,32,34H,20-25H2,1H3
InChIKeyFQHCGAFJYOLBFP-UHFFFAOYSA-N
MW522.66 g/mol
LogP6.62
Rot. Bonds9

About 1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one

1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one (PubChem CID 70940743) has the molecular formula C34H35FN2O2 and a molecular weight of 522.66 g/mol. Its IUPAC name is 1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
PubChem CID70940743
Molecular FormulaC34H35FN2O2
Molecular Weight522.66 g/mol
Exact Mass522.27
IUPAC Name1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESCOc1ccc(C(c2ccc(CF)cc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C34H35FN2O2/c1-39-31-18-16-30(17-19-31)34(29-14-12-26(25-35)13-15-29)37-22-20-36(21-23-37)33(38)24-32(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-19,32,34H,20-25H2,1H3
InChIKeyFQHCGAFJYOLBFP-UHFFFAOYSA-N
XLogP6.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The IUPAC name of 1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one (CID 70940743) is 1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one is COc1ccc(C(c2ccc(CF)cc2)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
The InChIKey is FQHCGAFJYOLBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O2/c1-39-31-18-16-30(17-19-31)34(29-14-12-26(25-35)13-15-29)37-22-20-36(21-23-37)33(38)24-32(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-19,32,34H,20-25H2,1H3.
What are the key properties of 1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one?
1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one has a molecular weight of 522.66 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(fluoromethyl)phenyl]-(4-methoxyphenyl)methyl]piperazin-1-yl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 70940743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).