[(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

C25H28BrF3N6O5 — CID 176621396

About [(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

[(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 176621396) has the molecular formula C25H28BrF3N6O5 and a molecular weight of 629.43 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
• PubChem CID: 176621396
• Molecular Formula: C25H28BrF3N6O5
• Molecular Weight: 629.43 g/mol
• Exact Mass: 628.13
• IUPAC Name: [(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
• SMILES: CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4C[C@@H](C)O[C@H](C(F)(F)F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1
• InChI: InChI=1S/C25H28BrF3N6O5/c1-14-11-34(13-21(40-14)25(27,28)29)24(37)19-7-16(26)8-20(35(38)39)22(19)32-17-4-3-5-33(12-17)23(36)15-6-18(30-2)10-31-9-15/h6-10,14,17,21,30,32H,3-5,11-13H2,1-2H3/t14-,17-,21+/m1/s1
• InChIKey: DVEKHVNOMSFRBB-ZVGUJKQYSA-N
• XLogP: 4.30
• TPSA: 129.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.43
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The IUPAC name of [(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 176621396) is [(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

What is the SMILES notation for [(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The canonical SMILES for [(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4C[C@@H](C)O[C@H](C(F)(F)F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1.

What is the InChIKey of [(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The InChIKey is DVEKHVNOMSFRBB-ZVGUJKQYSA-N. The full InChI is InChI=1S/C25H28BrF3N6O5/c1-14-11-34(13-21(40-14)25(27,28)29)24(37)19-7-16(26)8-20(35(38)39)22(19)32-17-4-3-5-33(12-17)23(36)15-6-18(30-2)10-31-9-15/h6-10,14,17,21,30,32H,3-5,11-13H2,1-2H3/t14-,17-,21+/m1/s1.

What are the key properties of [(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

[(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 629.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 176621396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).