deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide

C63H86F7N11O9 — CID 164985793

About deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide

deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide (PubChem CID 164985793) has the molecular formula C63H86F7N11O9 and a molecular weight of 1275.44 g/mol. Its IUPAC name is deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide
• PubChem CID: 164985793
• Molecular Formula: C63H86F7N11O9
• Molecular Weight: 1275.44 g/mol
• Exact Mass: 1274.66
• IUPAC Name: deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide
• SMILES: CC(=O)C(=O)Cc1cncc(C(N)=O)c1.CC1CCC(C2CCC(F)(F)CC2)NC1.C[C@@H]1CC[C@@H](C2CCC(F)(F)CC2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@@H]1CC[C@@H](C2CCC(F)(F)CC2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.[2H]CF
• InChI: InChI=1S/2C20H26F2N4O3.C12H21F2N.C10H10N2O3.CH3F/c2*1-12-2-3-16(13-4-6-20(21,22)7-5-13)26(11-12)19(29)18(28)25-15-8-14(17(23)27)9-24-10-15;1-9-2-3-11(15-8-9)10-4-6-12(13,14)7-5-10;1-6(13)9(14)3-7-2-8(10(11)15)5-12-4-7;1-2/h2*8-10,12-13,16H,2-7,11H2,1H3,(H2,23,27)(H,25,28);9-11,15H,2-8H2,1H3;2,4-5H,3H2,1H3,(H2,11,15);1H3/t2*12-,16+;;;/m11.../s1/i;;;;1D
• InChIKey: GDIOBVGWEMIKGO-CFXBYMSMSA-N
• XLogP: 8.81
• TPSA: 312.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1275.44
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide?

The IUPAC name of deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide (CID 164985793) is deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide.

What is the SMILES notation for deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide?

The canonical SMILES for deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide is CC(=O)C(=O)Cc1cncc(C(N)=O)c1.CC1CCC(C2CCC(F)(F)CC2)NC1.C[C@@H]1CC[C@@H](C2CCC(F)(F)CC2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.C[C@@H]1CC[C@@H](C2CCC(F)(F)CC2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1.[2H]CF.

What is the InChIKey of deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide?

The InChIKey is GDIOBVGWEMIKGO-CFXBYMSMSA-N. The full InChI is InChI=1S/2C20H26F2N4O3.C12H21F2N.C10H10N2O3.CH3F/c2*1-12-2-3-16(13-4-6-20(21,22)7-5-13)26(11-12)19(29)18(28)25-15-8-14(17(23)27)9-24-10-15;1-9-2-3-11(15-8-9)10-4-6-12(13,14)7-5-10;1-6(13)9(14)3-7-2-8(10(11)15)5-12-4-7;1-2/h2*8-10,12-13,16H,2-7,11H2,1H3,(H2,23,27)(H,25,28);9-11,15H,2-8H2,1H3;2,4-5H,3H2,1H3,(H2,11,15);1H3/t2*12-,16+;;;/m11.../s1/i;;;;1D.

What are the key properties of deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide?

deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide has a molecular weight of 1275.44 g/mol, XLogP of 8.81, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;2-(4,4-difluorocyclohexyl)-5-methylpiperidine;bis(5-[[2-[(2S,5R)-2-(4,4-difluorocyclohexyl)-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide);5-(2,3-dioxobutyl)pyridine-3-carboxamide is sourced from PubChem (CID 164985793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).