5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide

C27H29F3N8O3 — CID 118143113

About 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide

5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide (PubChem CID 118143113) has the molecular formula C27H29F3N8O3 and a molecular weight of 570.58 g/mol. Its IUPAC name is 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• PubChem CID: 118143113
• Molecular Formula: C27H29F3N8O3
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.23
• IUPAC Name: 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide
• SMILES: NC(=O)c1nnc(N2CCC[C@@H](Nc3ccc(C(F)(F)F)cc3)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C27H29F3N8O3/c28-27(29,30)18-5-9-19(10-6-18)32-21-2-1-11-38(16-21)26-34-24(22(23(31)39)35-36-26)33-20-7-3-17(4-8-20)25(40)37-12-14-41-15-13-37/h3-10,21,32H,1-2,11-16H2,(H2,31,39)(H,33,34,36)/t21-/m1/s1
• InChIKey: NZTIPISXBCHNPO-OAQYLSRUSA-N
• XLogP: 3.29
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide (CID 118143113) is 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N2CCC[C@@H](Nc3ccc(C(F)(F)F)cc3)C2)nc1Nc1ccc(C(=O)N2CCOCC2)cc1.

What is the InChIKey of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

The InChIKey is NZTIPISXBCHNPO-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29F3N8O3/c28-27(29,30)18-5-9-19(10-6-18)32-21-2-1-11-38(16-21)26-34-24(22(23(31)39)35-36-26)33-20-7-3-17(4-8-20)25(40)37-12-14-41-15-13-37/h3-10,21,32H,1-2,11-16H2,(H2,31,39)(H,33,34,36)/t21-/m1/s1.

What are the key properties of 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide?

5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide has a molecular weight of 570.58 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118143113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).