2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

C37H35F2N3O3 — CID 159168786

IUPAC2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C37H35F2N3O3/c1-23-16-27(14-15-40-23)37-30-19-26(9-10-28(30)20-41-37)34(43)18-25-8-13-33(35(44)17-24-6-11-29(38)12-7-24)42(21-25)22-31-32(39)4-3-5-36(31)45-2/h3-7,9-12,14-16,19,25,33H,8,13,17-18,20-22H2,1-2H3/t25-,33-/m0/s1
InChIKeyKLKNJWMZEVRTCO-JQJBXXCASA-N
MW607.70 g/mol
LogP6.69
Rot. Bonds10

About 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (PubChem CID 159168786) has the molecular formula C37H35F2N3O3 and a molecular weight of 607.70 g/mol. Its IUPAC name is 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

Compound Name2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
PubChem CID159168786
Molecular FormulaC37H35F2N3O3
Molecular Weight607.70 g/mol
Exact Mass607.26
IUPAC Name2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCOc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C37H35F2N3O3/c1-23-16-27(14-15-40-23)37-30-19-26(9-10-28(30)20-41-37)34(43)18-25-8-13-33(35(44)17-24-6-11-29(38)12-7-24)42(21-25)22-31-32(39)4-3-5-36(31)45-2/h3-7,9-12,14-16,19,25,33H,8,13,17-18,20-22H2,1-2H3/t25-,33-/m0/s1
InChIKeyKLKNJWMZEVRTCO-JQJBXXCASA-N
XLogP6.69
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.70
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The IUPAC name of 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (CID 159168786) is 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.
What is the SMILES notation for 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The canonical SMILES for 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is COc1cccc(F)c1CN1C[C@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The InChIKey is KLKNJWMZEVRTCO-JQJBXXCASA-N. The full InChI is InChI=1S/C37H35F2N3O3/c1-23-16-27(14-15-40-23)37-30-19-26(9-10-28(30)20-41-37)34(43)18-25-8-13-33(35(44)17-24-6-11-29(38)12-7-24)42(21-25)22-31-32(39)4-3-5-36(31)45-2/h3-7,9-12,14-16,19,25,33H,8,13,17-18,20-22H2,1-2H3/t25-,33-/m0/s1.
What are the key properties of 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone has a molecular weight of 607.70 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 159168786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).