(2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine

C39H45FN2O3 — CID 155721159

About (2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine

(2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine (PubChem CID 155721159) has the molecular formula C39H45FN2O3 and a molecular weight of 608.80 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
• PubChem CID: 155721159
• Molecular Formula: C39H45FN2O3
• Molecular Weight: 608.80 g/mol
• Exact Mass: 608.34
• IUPAC Name: (2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
• SMILES: C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CC1(F)CCN(c2ccccc2)CC1
• InChI: InChI=1S/C39H45FN2O3/c1-31-37(44-28-33-16-8-3-9-17-33)38(45-29-34-18-10-4-11-19-34)36(43-27-32-14-6-2-7-15-32)26-42(31)30-39(40)22-24-41(25-23-39)35-20-12-5-13-21-35/h2-21,31,36-38H,22-30H2,1H3/t31-,36+,37-,38-/m1/s1
• InChIKey: ILDXKZQDTRGROW-YYZIUVEKSA-N
• XLogP: 7.46
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.80
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?

The IUPAC name of (2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine (CID 155721159) is (2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine.

What is the SMILES notation for (2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?

The canonical SMILES for (2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine is C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CC1(F)CCN(c2ccccc2)CC1.

What is the InChIKey of (2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?

The InChIKey is ILDXKZQDTRGROW-YYZIUVEKSA-N. The full InChI is InChI=1S/C39H45FN2O3/c1-31-37(44-28-33-16-8-3-9-17-33)38(45-29-34-18-10-4-11-19-34)36(43-27-32-14-6-2-7-15-32)26-42(31)30-39(40)22-24-41(25-23-39)35-20-12-5-13-21-35/h2-21,31,36-38H,22-30H2,1H3/t31-,36+,37-,38-/m1/s1.

What are the key properties of (2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?

(2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine has a molecular weight of 608.80 g/mol, XLogP of 7.46, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine is sourced from PubChem (CID 155721159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).