1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one

C28H30FNO2 — CID 67739839

IUPAC1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CC[C@@H](c2ccccc2)[C@@H](C(O)c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C28H30FNO2/c29-24-15-13-22(14-16-24)27(31)12-7-18-30-19-17-25(21-8-3-1-4-9-21)26(20-30)28(32)23-10-5-2-6-11-23/h1-6,8-11,13-16,25-26,28,32H,7,12,17-20H2/t25-,26-,28?/m0/s1
InChIKeyYQTGJOHXUBMAAP-QIELNMHASA-N
MW431.55 g/mol
LogP5.63
Rot. Bonds8

About 1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one

1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one (PubChem CID 67739839) has the molecular formula C28H30FNO2 and a molecular weight of 431.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one
PubChem CID67739839
Molecular FormulaC28H30FNO2
Molecular Weight431.55 g/mol
Exact Mass431.23
IUPAC Name1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CC[C@@H](c2ccccc2)[C@@H](C(O)c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C28H30FNO2/c29-24-15-13-22(14-16-24)27(31)12-7-18-30-19-17-25(21-8-3-1-4-9-21)26(20-30)28(32)23-10-5-2-6-11-23/h1-6,8-11,13-16,25-26,28,32H,7,12,17-20H2/t25-,26-,28?/m0/s1
InChIKeyYQTGJOHXUBMAAP-QIELNMHASA-N
XLogP5.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one (CID 67739839) is 1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one is O=C(CCCN1CC[C@@H](c2ccccc2)[C@@H](C(O)c2ccccc2)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one?
The InChIKey is YQTGJOHXUBMAAP-QIELNMHASA-N. The full InChI is InChI=1S/C28H30FNO2/c29-24-15-13-22(14-16-24)27(31)12-7-18-30-19-17-25(21-8-3-1-4-9-21)26(20-30)28(32)23-10-5-2-6-11-23/h1-6,8-11,13-16,25-26,28,32H,7,12,17-20H2/t25-,26-,28?/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one?
1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one has a molecular weight of 431.55 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 67739839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).