1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone

C23H28FNO4 — CID 110154757

IUPAC1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESCC(C)C[C@]1(O)CCN(C(=O)Cc2cccc(O)c2)C[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C23H28FNO4/c1-16(2)14-23(28)9-10-25(22(27)12-17-5-3-7-19(26)11-17)15-21(23)29-20-8-4-6-18(24)13-20/h3-8,11,13,16,21,26,28H,9-10,12,14-15H2,1-2H3/t21-,23+/m0/s1
InChIKeyLYODNYIWXIQBMM-JTHBVZDNSA-N
MW401.48 g/mol
LogP3.53
Rot. Bonds6

About 1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone

1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone (PubChem CID 110154757) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
PubChem CID110154757
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Name1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESCC(C)C[C@]1(O)CCN(C(=O)Cc2cccc(O)c2)C[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C23H28FNO4/c1-16(2)14-23(28)9-10-25(22(27)12-17-5-3-7-19(26)11-17)15-21(23)29-20-8-4-6-18(24)13-20/h3-8,11,13,16,21,26,28H,9-10,12,14-15H2,1-2H3/t21-,23+/m0/s1
InChIKeyLYODNYIWXIQBMM-JTHBVZDNSA-N
XLogP3.53
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone (CID 110154757) is 1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone is CC(C)C[C@]1(O)CCN(C(=O)Cc2cccc(O)c2)C[C@@H]1Oc1cccc(F)c1.
What is the InChIKey of 1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
The InChIKey is LYODNYIWXIQBMM-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-16(2)14-23(28)9-10-25(22(27)12-17-5-3-7-19(26)11-17)15-21(23)29-20-8-4-6-18(24)13-20/h3-8,11,13,16,21,26,28H,9-10,12,14-15H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone?
1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone has a molecular weight of 401.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 110154757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).