1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone

C36H42FN3O3 — CID 157098635

IUPAC1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone
SMILES[C-]#[N+]c1ccc(CN2CCC(CC(=O)c3cccc(O[C@@H]4CCN(Cc5ccc(OC(C)C)cc5)C[C@H]4F)c3)CC2)cc1
InChIInChI=1S/C36H42FN3O3/c1-26(2)42-32-13-9-29(10-14-32)24-40-20-17-36(34(37)25-40)43-33-6-4-5-30(22-33)35(41)21-27-15-18-39(19-16-27)23-28-7-11-31(38-3)12-8-28/h4-14,22,26-27,34,36H,15-21,23-25H2,1-2H3/t34-,36-/m1/s1
InChIKeyAFMSTJZBENIWMH-QZCRLSDHSA-N
MW583.75 g/mol
LogP7.50
Rot. Bonds11

About 1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone

1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone (PubChem CID 157098635) has the molecular formula C36H42FN3O3 and a molecular weight of 583.75 g/mol. Its IUPAC name is 1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone
PubChem CID157098635
Molecular FormulaC36H42FN3O3
Molecular Weight583.75 g/mol
Exact Mass583.32
IUPAC Name1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone
SMILES[C-]#[N+]c1ccc(CN2CCC(CC(=O)c3cccc(O[C@@H]4CCN(Cc5ccc(OC(C)C)cc5)C[C@H]4F)c3)CC2)cc1
InChIInChI=1S/C36H42FN3O3/c1-26(2)42-32-13-9-29(10-14-32)24-40-20-17-36(34(37)25-40)43-33-6-4-5-30(22-33)35(41)21-27-15-18-39(19-16-27)23-28-7-11-31(38-3)12-8-28/h4-14,22,26-27,34,36H,15-21,23-25H2,1-2H3/t34-,36-/m1/s1
InChIKeyAFMSTJZBENIWMH-QZCRLSDHSA-N
XLogP7.50
TPSA46.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone (CID 157098635) is 1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone is [C-]#[N+]c1ccc(CN2CCC(CC(=O)c3cccc(O[C@@H]4CCN(Cc5ccc(OC(C)C)cc5)C[C@H]4F)c3)CC2)cc1.
What is the InChIKey of 1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone?
The InChIKey is AFMSTJZBENIWMH-QZCRLSDHSA-N. The full InChI is InChI=1S/C36H42FN3O3/c1-26(2)42-32-13-9-29(10-14-32)24-40-20-17-36(34(37)25-40)43-33-6-4-5-30(22-33)35(41)21-27-15-18-39(19-16-27)23-28-7-11-31(38-3)12-8-28/h4-14,22,26-27,34,36H,15-21,23-25H2,1-2H3/t34-,36-/m1/s1.
What are the key properties of 1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone?
1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone has a molecular weight of 583.75 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]oxyphenyl]-2-[1-[(4-isocyanophenyl)methyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 157098635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).