6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

C85H99F2N7O9 — CID 167573274

About 6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 167573274) has the molecular formula C85H99F2N7O9 and a molecular weight of 1400.76 g/mol. Its IUPAC name is 6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
• PubChem CID: 167573274
• Molecular Formula: C85H99F2N7O9
• Molecular Weight: 1400.76 g/mol
• Exact Mass: 1399.75
• IUPAC Name: 6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
• SMILES: COCCOc1ccc([C@@H]2CCN(CCc3ccccc3F)[C@H](C)[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1.COc1ccc([C@@H]2CCN(CCn3cccc3)[C@H](C)[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1.C[C@@H]1[C@@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(F)cc2)CCN1CC1CC1
• InChI: InChI=1S/C32H37FN2O4.C28H33N3O3.C25H29FN2O2/c1-22-30(21-39-27-12-9-25-20-34-32(36)29(25)19-27)28(23-7-10-26(11-8-23)38-18-17-37-2)14-16-35(22)15-13-24-5-3-4-6-31(24)33;1-20-27(19-34-24-10-7-22-18-29-28(32)26(22)17-24)25(21-5-8-23(33-2)9-6-21)11-14-31(20)16-15-30-12-3-4-13-30;1-16-24(15-30-21-9-6-19-13-27-25(29)23(19)12-21)22(18-4-7-20(26)8-5-18)10-11-28(16)14-17-2-3-17/h3-12,19,22,28,30H,13-18,20-21H2,1-2H3,(H,34,36);3-10,12-13,17,20,25,27H,11,14-16,18-19H2,1-2H3,(H,29,32);4-9,12,16-17,22,24H,2-3,10-11,13-15H2,1H3,(H,27,29)/t22-,28+,30-;20-,25+,27-;16-,22+,24-/m111/s1
• InChIKey: GERITTWZDRSPAY-CUTYYHFISA-N
• XLogP: 13.88
• TPSA: 157.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.76
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?

The IUPAC name of 6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 167573274) is 6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is COCCOc1ccc([C@@H]2CCN(CCc3ccccc3F)[C@H](C)[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1.COc1ccc([C@@H]2CCN(CCn3cccc3)[C@H](C)[C@H]2COc2ccc3c(c2)C(=O)NC3)cc1.C[C@@H]1[C@@H](COc2ccc3c(c2)C(=O)NC3)[C@H](c2ccc(F)cc2)CCN1CC1CC1.

What is the InChIKey of 6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?

The InChIKey is GERITTWZDRSPAY-CUTYYHFISA-N. The full InChI is InChI=1S/C32H37FN2O4.C28H33N3O3.C25H29FN2O2/c1-22-30(21-39-27-12-9-25-20-34-32(36)29(25)19-27)28(23-7-10-26(11-8-23)38-18-17-37-2)14-16-35(22)15-13-24-5-3-4-6-31(24)33;1-20-27(19-34-24-10-7-22-18-29-28(32)26(22)17-24)25(21-5-8-23(33-2)9-6-21)11-14-31(20)16-15-30-12-3-4-13-30;1-16-24(15-30-21-9-6-19-13-27-25(29)23(19)12-21)22(18-4-7-20(26)8-5-18)10-11-28(16)14-17-2-3-17/h3-12,19,22,28,30H,13-18,20-21H2,1-2H3,(H,34,36);3-10,12-13,17,20,25,27H,11,14-16,18-19H2,1-2H3,(H,29,32);4-9,12,16-17,22,24H,2-3,10-11,13-15H2,1H3,(H,27,29)/t22-,28+,30-;20-,25+,27-;16-,22+,24-/m111/s1.

What are the key properties of 6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?

6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 1400.76 g/mol, XLogP of 13.88, 25 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2R,3S,4R)-1-(cyclopropylmethyl)-4-(4-fluorophenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-1-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;6-[[(2R,3S,4R)-4-(4-methoxyphenyl)-2-methyl-1-(2-pyrrol-1-ylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 167573274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).