3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride

C27H28ClF2NO3 — CID 56675289

IUPAC3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride
SMILESCOc1cccc(CN2CCC(=O)C(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1OC.Cl
InChIInChI=1S/C27H27F2NO3.ClH/c1-32-25-5-3-4-20(27(25)33-2)16-30-15-14-24(31)23(17-30)26(18-6-10-21(28)11-7-18)19-8-12-22(29)13-9-19;/h3-13,23,26H,14-17H2,1-2H3;1H
InChIKeyRSNMCOQCABSILU-UHFFFAOYSA-N
MW487.97 g/mol
LogP5.63
Rot. Bonds7

About 3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride

3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride (PubChem CID 56675289) has the molecular formula C27H28ClF2NO3 and a molecular weight of 487.97 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride
PubChem CID56675289
Molecular FormulaC27H28ClF2NO3
Molecular Weight487.97 g/mol
Exact Mass487.17
IUPAC Name3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride
SMILESCOc1cccc(CN2CCC(=O)C(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1OC.Cl
InChIInChI=1S/C27H27F2NO3.ClH/c1-32-25-5-3-4-20(27(25)33-2)16-30-15-14-24(31)23(17-30)26(18-6-10-21(28)11-7-18)19-8-12-22(29)13-9-19;/h3-13,23,26H,14-17H2,1-2H3;1H
InChIKeyRSNMCOQCABSILU-UHFFFAOYSA-N
XLogP5.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.97
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride (CID 56675289) is 3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride is COc1cccc(CN2CCC(=O)C(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1OC.Cl.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The InChIKey is RSNMCOQCABSILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO3.ClH/c1-32-25-5-3-4-20(27(25)33-2)16-30-15-14-24(31)23(17-30)26(18-6-10-21(28)11-7-18)19-8-12-22(29)13-9-19;/h3-13,23,26H,14-17H2,1-2H3;1H.
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride?
3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride has a molecular weight of 487.97 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride is sourced from PubChem (CID 56675289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).