4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one

C23H26ClF2NO2 — CID 45189641

IUPAC4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1)N1CCCC(CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C23H26ClF2NO2/c24-19-8-5-17(6-9-19)3-1-4-22(29)27-12-2-11-23(15-27,16-28)14-18-7-10-20(25)13-21(18)26/h5-10,13,28H,1-4,11-12,14-16H2
InChIKeySQBHANVARVGCOK-UHFFFAOYSA-N
MW421.92 g/mol
LogP4.78
Rot. Bonds7

About 4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one

4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one (PubChem CID 45189641) has the molecular formula C23H26ClF2NO2 and a molecular weight of 421.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one
PubChem CID45189641
Molecular FormulaC23H26ClF2NO2
Molecular Weight421.92 g/mol
Exact Mass421.16
IUPAC Name4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1)N1CCCC(CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C23H26ClF2NO2/c24-19-8-5-17(6-9-19)3-1-4-22(29)27-12-2-11-23(15-27,16-28)14-18-7-10-20(25)13-21(18)26/h5-10,13,28H,1-4,11-12,14-16H2
InChIKeySQBHANVARVGCOK-UHFFFAOYSA-N
XLogP4.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one (CID 45189641) is 4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one is O=C(CCCc1ccc(Cl)cc1)N1CCCC(CO)(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one?
The InChIKey is SQBHANVARVGCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2NO2/c24-19-8-5-17(6-9-19)3-1-4-22(29)27-12-2-11-23(15-27,16-28)14-18-7-10-20(25)13-21(18)26/h5-10,13,28H,1-4,11-12,14-16H2.
What are the key properties of 4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one?
4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one has a molecular weight of 421.92 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 45189641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).