(3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride

C78H80F9N9O13 — CID 159067818

About (3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride

(3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride (PubChem CID 159067818) has the molecular formula C78H80F9N9O13 and a molecular weight of 1522.53 g/mol. Its IUPAC name is (3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride.

Molecular Properties

• Compound Name: (3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride
• PubChem CID: 159067818
• Molecular Formula: C78H80F9N9O13
• Molecular Weight: 1522.53 g/mol
• Exact Mass: 1521.57
• IUPAC Name: (3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride
• SMILES: COc1cc(F)c(C2CC(=O)NCC2CC(=O)Cc2ccncc2)c(F)c1.COc1cc(F)c(C2CC(=O)NCC2CC(=O)Cc2ccncc2)c(F)c1.COc1cc(F)c(C2CC(=O)NC[C@H]2C(=O)O)c(F)c1.COc1cc(F)c(C2CC(=O)NC[C@H]2CC(=O)Cc2ccncc2)c(F)c1.F.Nc1ccncc1
• InChI: InChI=1S/3C20H20F2N2O3.C13H13F2NO4.C5H6N2.FH/c3*1-27-15-8-17(21)20(18(22)9-15)16-10-19(26)24-11-13(16)7-14(25)6-12-2-4-23-5-3-12;1-20-6-2-9(14)12(10(15)3-6)7-4-11(17)16-5-8(7)13(18)19;6-5-1-3-7-4-2-5;/h3*2-5,8-9,13,16H,6-7,10-11H2,1H3,(H,24,26);2-3,7-8H,4-5H2,1H3,(H,16,17)(H,18,19);1-4H,(H2,6,7);1H/t13-,16?;;;7?,8-;;/m1..1../s1
• InChIKey: JZGZSNIFSUQPDV-BMWFGAEESA-N
• XLogP: 10.46
• TPSA: 319.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1522.53
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride?

The IUPAC name of (3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride (CID 159067818) is (3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride.

What is the SMILES notation for (3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride?

The canonical SMILES for (3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride is COc1cc(F)c(C2CC(=O)NCC2CC(=O)Cc2ccncc2)c(F)c1.COc1cc(F)c(C2CC(=O)NCC2CC(=O)Cc2ccncc2)c(F)c1.COc1cc(F)c(C2CC(=O)NC[C@H]2C(=O)O)c(F)c1.COc1cc(F)c(C2CC(=O)NC[C@H]2CC(=O)Cc2ccncc2)c(F)c1.F.Nc1ccncc1.

What is the InChIKey of (3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride?

The InChIKey is JZGZSNIFSUQPDV-BMWFGAEESA-N. The full InChI is InChI=1S/3C20H20F2N2O3.C13H13F2NO4.C5H6N2.FH/c3*1-27-15-8-17(21)20(18(22)9-15)16-10-19(26)24-11-13(16)7-14(25)6-12-2-4-23-5-3-12;1-20-6-2-9(14)12(10(15)3-6)7-4-11(17)16-5-8(7)13(18)19;6-5-1-3-7-4-2-5;/h3*2-5,8-9,13,16H,6-7,10-11H2,1H3,(H,24,26);2-3,7-8H,4-5H2,1H3,(H,16,17)(H,18,19);1-4H,(H2,6,7);1H/t13-,16?;;;7?,8-;;/m1..1../s1.

What are the key properties of (3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride?

(3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride has a molecular weight of 1522.53 g/mol, XLogP of 10.46, 21 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid;bis(4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one);(5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-(2-oxo-3-pyridin-4-ylpropyl)piperidin-2-one;pyridin-4-amine;hydrofluoride is sourced from PubChem (CID 159067818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).