1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate

C141H134F6N18O11 — CID 159155140

About 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate

1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate (PubChem CID 159155140) has the molecular formula C141H134F6N18O11 and a molecular weight of 2370.73 g/mol. Its IUPAC name is 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate
• PubChem CID: 159155140
• Molecular Formula: C141H134F6N18O11
• Molecular Weight: 2370.73 g/mol
• Exact Mass: 2369.04
• IUPAC Name: 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate
• SMILES: CC(=O)C(c1ccccc1F)N1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccncc2)=NC3)C1.CC(=O)C(c1ccccc1F)N1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccncc2)=NC3)C1.COc1cccc(F)c1CN1CCCC(CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)C1=O.O=C(CC1CCCN(c2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1.O=C([O-])C(F)(F)F.[C-]#[N+]c1ccccc1CN1CCCC(CC(=O)c2ccc3[nH]nc(-c4cc[nH+]cc4)c3c2)C1
• InChI: InChI=1S/C29H28FN3O3.2C29H28FN3O2.C27H25N5O.C25H24N4O.C2HF3O2/c1-18-13-20(10-11-31-18)28-23-14-19(8-9-22(23)16-32-28)26(34)15-21-5-4-12-33(29(21)35)17-24-25(30)6-3-7-27(24)36-2;2*1-19(34)29(24-6-2-3-7-26(24)30)33-14-4-5-20(18-33)15-27(35)22-8-9-23-17-32-28(25(23)16-22)21-10-12-31-13-11-21;1-28-24-7-3-2-6-22(24)18-32-14-4-5-19(17-32)15-26(33)21-8-9-25-23(16-21)27(31-30-25)20-10-12-29-13-11-20;30-24(15-18-5-4-14-29(17-18)21-6-2-1-3-7-21)20-8-9-23-22(16-20)25(28-27-23)19-10-12-26-13-11-19;3-2(4,5)1(6)7/h3,6-11,13-14,21H,4-5,12,15-17H2,1-2H3;2*2-3,6-13,16,20,29H,4-5,14-15,17-18H2,1H3;2-3,6-13,16,19H,4-5,14-15,17-18H2,(H,30,31);1-3,6-13,16,18H,4-5,14-15,17H2,(H,27,28);(H,6,7)/t;2*20-,29?;;;/m.00.../s1
• InChIKey: PUSWNYIOXUGZIT-CKZDNHFFSA-N
• XLogP: 24.77
• TPSA: 366.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2370.73
LogP ≤ 5	24.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate?

The IUPAC name of 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate (CID 159155140) is 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate.

What is the SMILES notation for 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate?

The canonical SMILES for 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate is CC(=O)C(c1ccccc1F)N1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccncc2)=NC3)C1.CC(=O)C(c1ccccc1F)N1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccncc2)=NC3)C1.COc1cccc(F)c1CN1CCCC(CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)C1=O.O=C(CC1CCCN(c2ccccc2)C1)c1ccc2[nH]nc(-c3ccncc3)c2c1.O=C([O-])C(F)(F)F.[C-]#[N+]c1ccccc1CN1CCCC(CC(=O)c2ccc3[nH]nc(-c4cc[nH+]cc4)c3c2)C1.

What is the InChIKey of 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate?

The InChIKey is PUSWNYIOXUGZIT-CKZDNHFFSA-N. The full InChI is InChI=1S/C29H28FN3O3.2C29H28FN3O2.C27H25N5O.C25H24N4O.C2HF3O2/c1-18-13-20(10-11-31-18)28-23-14-19(8-9-22(23)16-32-28)26(34)15-21-5-4-12-33(29(21)35)17-24-25(30)6-3-7-27(24)36-2;2*1-19(34)29(24-6-2-3-7-26(24)30)33-14-4-5-20(18-33)15-27(35)22-8-9-23-17-32-28(25(23)16-22)21-10-12-31-13-11-21;1-28-24-7-3-2-6-22(24)18-32-14-4-5-19(17-32)15-26(33)21-8-9-25-23(16-21)27(31-30-25)20-10-12-29-13-11-20;30-24(15-18-5-4-14-29(17-18)21-6-2-1-3-7-21)20-8-9-23-22(16-20)25(28-27-23)19-10-12-26-13-11-19;3-2(4,5)1(6)7/h3,6-11,13-14,21H,4-5,12,15-17H2,1-2H3;2*2-3,6-13,16,20,29H,4-5,14-15,17-18H2,1H3;2-3,6-13,16,19H,4-5,14-15,17-18H2,(H,30,31);1-3,6-13,16,18H,4-5,14-15,17H2,(H,27,28);(H,6,7)/t;2*20-,29?;;;/m.00.../s1.

What are the key properties of 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate?

1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate has a molecular weight of 2370.73 g/mol, XLogP of 24.77, 32 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-fluoro-6-methoxyphenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one;bis(1-(2-fluorophenyl)-1-[(3S)-3-[2-oxo-2-(3-pyridin-4-yl-1H-isoindol-5-yl)ethyl]piperidin-1-yl]propan-2-one);2-[1-[(2-isocyanophenyl)methyl]piperidin-3-yl]-1-(3-pyridin-1-ium-4-yl-1H-indazol-5-yl)ethanone;2-(1-phenylpiperidin-3-yl)-1-(3-pyridin-4-yl-1H-indazol-5-yl)ethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 159155140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).