1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol

C37H42FNO4 — CID 155721021

IUPAC1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol
SMILESCCC(O)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1ccccc1F
InChIInChI=1S/C37H42FNO4/c1-2-33(40)35-37(43-27-30-18-10-5-11-19-30)36(42-26-29-16-8-4-9-17-29)34(41-25-28-14-6-3-7-15-28)24-39(35)23-22-31-20-12-13-21-32(31)38/h3-21,33-37,40H,2,22-27H2,1H3/t33?,34-,35+,36+,37+/m0/s1
InChIKeyOJZDEWGHPHCUAM-MQCOZPPFSA-N
MW583.74 g/mol
LogP6.58
Rot. Bonds14

About 1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol

1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol (PubChem CID 155721021) has the molecular formula C37H42FNO4 and a molecular weight of 583.74 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol
PubChem CID155721021
Molecular FormulaC37H42FNO4
Molecular Weight583.74 g/mol
Exact Mass583.31
IUPAC Name1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol
SMILESCCC(O)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1ccccc1F
InChIInChI=1S/C37H42FNO4/c1-2-33(40)35-37(43-27-30-18-10-5-11-19-30)36(42-26-29-16-8-4-9-17-29)34(41-25-28-14-6-3-7-15-28)24-39(35)23-22-31-20-12-13-21-32(31)38/h3-21,33-37,40H,2,22-27H2,1H3/t33?,34-,35+,36+,37+/m0/s1
InChIKeyOJZDEWGHPHCUAM-MQCOZPPFSA-N
XLogP6.58
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol?
The IUPAC name of 1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol (CID 155721021) is 1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol.
What is the SMILES notation for 1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol?
The canonical SMILES for 1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol is CCC(O)[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1ccccc1F.
What is the InChIKey of 1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol?
The InChIKey is OJZDEWGHPHCUAM-MQCOZPPFSA-N. The full InChI is InChI=1S/C37H42FNO4/c1-2-33(40)35-37(43-27-30-18-10-5-11-19-30)36(42-26-29-16-8-4-9-17-29)34(41-25-28-14-6-3-7-15-28)24-39(35)23-22-31-20-12-13-21-32(31)38/h3-21,33-37,40H,2,22-27H2,1H3/t33?,34-,35+,36+,37+/m0/s1.
What are the key properties of 1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol?
1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol has a molecular weight of 583.74 g/mol, XLogP of 6.58, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S)-1-[2-(2-fluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol is sourced from PubChem (CID 155721021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).