6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

C30H33FN2O3 — CID 126677449

IUPAC6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc([C@@H]2CCN(CCc3ccccc3)[C@H](CF)[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C30H33FN2O3/c1-35-24-10-7-22(8-11-24)26-14-16-33(15-13-21-5-3-2-4-6-21)29(18-31)28(26)20-36-25-12-9-23-19-32-30(34)27(23)17-25/h2-12,17,26,28-29H,13-16,18-20H2,1H3,(H,32,34)/t26-,28-,29+/m0/s1
InChIKeyHJYJJRNXEVDQMX-PIZZNKLWSA-N
MW488.60 g/mol
LogP5.00
Rot. Bonds9

About 6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 126677449) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is 6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID126677449
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc([C@@H]2CCN(CCc3ccccc3)[C@H](CF)[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C30H33FN2O3/c1-35-24-10-7-22(8-11-24)26-14-16-33(15-13-21-5-3-2-4-6-21)29(18-31)28(26)20-36-25-12-9-23-19-32-30(34)27(23)17-25/h2-12,17,26,28-29H,13-16,18-20H2,1H3,(H,32,34)/t26-,28-,29+/m0/s1
InChIKeyHJYJJRNXEVDQMX-PIZZNKLWSA-N
XLogP5.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 126677449) is 6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is COc1ccc([C@@H]2CCN(CCc3ccccc3)[C@H](CF)[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1.
What is the InChIKey of 6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is HJYJJRNXEVDQMX-PIZZNKLWSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-35-24-10-7-22(8-11-24)26-14-16-33(15-13-21-5-3-2-4-6-21)29(18-31)28(26)20-36-25-12-9-23-19-32-30(34)27(23)17-25/h2-12,17,26,28-29H,13-16,18-20H2,1H3,(H,32,34)/t26-,28-,29+/m0/s1.
What are the key properties of 6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 488.60 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 126677449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).