4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one

C23H27ClFNO2 — CID 20560277

IUPAC4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one
SMILESCc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3C)CC2)cc1Cl
InChIInChI=1S/C23H27ClFNO2/c1-16-5-6-18(15-21(16)24)23(28)9-12-26(13-10-23)11-3-4-22(27)20-8-7-19(25)14-17(20)2/h5-8,14-15,28H,3-4,9-13H2,1-2H3
InChIKeyNWRFUBATMFZAEP-UHFFFAOYSA-N
MW403.93 g/mol
LogP5.04
Rot. Bonds6

About 4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one

4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one (PubChem CID 20560277) has the molecular formula C23H27ClFNO2 and a molecular weight of 403.93 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one
PubChem CID20560277
Molecular FormulaC23H27ClFNO2
Molecular Weight403.93 g/mol
Exact Mass403.17
IUPAC Name4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one
SMILESCc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3C)CC2)cc1Cl
InChIInChI=1S/C23H27ClFNO2/c1-16-5-6-18(15-21(16)24)23(28)9-12-26(13-10-23)11-3-4-22(27)20-8-7-19(25)14-17(20)2/h5-8,14-15,28H,3-4,9-13H2,1-2H3
InChIKeyNWRFUBATMFZAEP-UHFFFAOYSA-N
XLogP5.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.93
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one?
The IUPAC name of 4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one (CID 20560277) is 4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one.
What is the SMILES notation for 4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one?
The canonical SMILES for 4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one is Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3C)CC2)cc1Cl.
What is the InChIKey of 4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one?
The InChIKey is NWRFUBATMFZAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFNO2/c1-16-5-6-18(15-21(16)24)23(28)9-12-26(13-10-23)11-3-4-22(27)20-8-7-19(25)14-17(20)2/h5-8,14-15,28H,3-4,9-13H2,1-2H3.
What are the key properties of 4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one?
4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one has a molecular weight of 403.93 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-methylphenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-methylphenyl)butan-1-one is sourced from PubChem (CID 20560277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).