6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide

C23H30F6N6O4 — CID 148614444

About 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide

6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 148614444) has the molecular formula C23H30F6N6O4 and a molecular weight of 568.52 g/mol. Its IUPAC name is 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 148614444
• Molecular Formula: C23H30F6N6O4
• Molecular Weight: 568.52 g/mol
• Exact Mass: 568.22
• IUPAC Name: 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CN(C)C(=O)CNc1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H30F6N6O4/c1-33(2)18(36)12-30-19-17(35(38)39)11-16(20(32-19)34-9-7-14(8-10-34)23(27,28)29)21(37)31-15-5-3-13(4-6-15)22(24,25)26/h11,13-15H,3-10,12H2,1-2H3,(H,30,32)(H,31,37)
• InChIKey: NFAAQKHDEMVGFW-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 120.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide (CID 148614444) is 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide is CN(C)C(=O)CNc1nc(N2CCC(C(F)(F)F)CC2)c(C(=O)NC2CCC(C(F)(F)F)CC2)cc1[N+](=O)[O-].

What is the InChIKey of 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is NFAAQKHDEMVGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F6N6O4/c1-33(2)18(36)12-30-19-17(35(38)39)11-16(20(32-19)34-9-7-14(8-10-34)23(27,28)29)21(37)31-15-5-3-13(4-6-15)22(24,25)26/h11,13-15H,3-10,12H2,1-2H3,(H,30,32)(H,31,37).

What are the key properties of 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide?

6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 568.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 148614444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).