4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

C21H22Cl2FNO2 — CID 155511820

IUPAC4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(O)(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22Cl2FNO2/c22-17-12-16(13-18(23)14-17)21(27)7-10-25(11-8-21)9-1-2-20(26)15-3-5-19(24)6-4-15/h3-6,12-14,27H,1-2,7-11H2
InChIKeyIROBXMJJTSKRFQ-UHFFFAOYSA-N
MW410.32 g/mol
LogP5.08
Rot. Bonds6

About 4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one (PubChem CID 155511820) has the molecular formula C21H22Cl2FNO2 and a molecular weight of 410.32 g/mol. Its IUPAC name is 4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
PubChem CID155511820
Molecular FormulaC21H22Cl2FNO2
Molecular Weight410.32 g/mol
Exact Mass409.10
IUPAC Name4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC(O)(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22Cl2FNO2/c22-17-12-16(13-18(23)14-17)21(27)7-10-25(11-8-21)9-1-2-20(26)15-3-5-19(24)6-4-15/h3-6,12-14,27H,1-2,7-11H2
InChIKeyIROBXMJJTSKRFQ-UHFFFAOYSA-N
XLogP5.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one (CID 155511820) is 4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCC(O)(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
The InChIKey is IROBXMJJTSKRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FNO2/c22-17-12-16(13-18(23)14-17)21(27)7-10-25(11-8-21)9-1-2-20(26)15-3-5-19(24)6-4-15/h3-6,12-14,27H,1-2,7-11H2.
What are the key properties of 4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one?
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one has a molecular weight of 410.32 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 155511820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).