3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride

C27H28ClF2NO3 — CID 56668398

IUPAC3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(OC)c(CN2CCC(=O)C(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1.Cl
InChIInChI=1S/C27H27F2NO3.ClH/c1-32-23-11-12-26(33-2)20(15-23)16-30-14-13-25(31)24(17-30)27(18-3-7-21(28)8-4-18)19-5-9-22(29)10-6-19;/h3-12,15,24,27H,13-14,16-17H2,1-2H3;1H
InChIKeyKWIRXQINIUVROA-UHFFFAOYSA-N
MW487.97 g/mol
LogP5.63
Rot. Bonds7

About 3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride

3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride (PubChem CID 56668398) has the molecular formula C27H28ClF2NO3 and a molecular weight of 487.97 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride
PubChem CID56668398
Molecular FormulaC27H28ClF2NO3
Molecular Weight487.97 g/mol
Exact Mass487.17
IUPAC Name3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride
SMILESCOc1ccc(OC)c(CN2CCC(=O)C(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1.Cl
InChIInChI=1S/C27H27F2NO3.ClH/c1-32-23-11-12-26(33-2)20(15-23)16-30-14-13-25(31)24(17-30)27(18-3-7-21(28)8-4-18)19-5-9-22(29)10-6-19;/h3-12,15,24,27H,13-14,16-17H2,1-2H3;1H
InChIKeyKWIRXQINIUVROA-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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Related Compounds

CID 56662745
CID 56662745
CID 56668400
CID 56668400
CID 56676453
CID 56676453
CID 56678623
CID 56678623
CID 16190080
CID 16190080
CID 23723344
CID 23723344
CID 56658035
CID 56658035
CID 56661420
CID 56661420
CID 56671912
CID 56671912
CID 56675289
CID 56675289
CID 56678484
CID 56678484
CID 56678622
CID 56678622

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride (CID 56668398) is 3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride is COc1ccc(OC)c(CN2CCC(=O)C(C(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1.Cl.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride?
The InChIKey is KWIRXQINIUVROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO3.ClH/c1-32-23-11-12-26(33-2)20(15-23)16-30-14-13-25(31)24(17-30)27(18-3-7-21(28)8-4-18)19-5-9-22(29)10-6-19;/h3-12,15,24,27H,13-14,16-17H2,1-2H3;1H.
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride?
3-[bis(4-fluorophenyl)methyl]-1-[(2,5-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-[(2,5-dimethoxyphenyl)methyl]piperidin-4-one;hydrochloride is sourced from PubChem (CID 56668398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).