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

C24H26BrF3N6O5 — CID 175680805

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

[(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 175680805) has the molecular formula C24H26BrF3N6O5 and a molecular weight of 615.41 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
• PubChem CID: 175680805
• Molecular Formula: C24H26BrF3N6O5
• Molecular Weight: 615.41 g/mol
• Exact Mass: 614.11
• IUPAC Name: [(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
• SMILES: CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCO[C@H](C(F)(F)F)C4)cc(Br)cc3[N+](=O)[O-])C2)c1
• InChI: InChI=1S/C24H26BrF3N6O5/c1-29-17-7-14(10-30-11-17)22(35)32-4-2-3-16(12-32)31-21-18(8-15(25)9-19(21)34(37)38)23(36)33-5-6-39-20(13-33)24(26,27)28/h7-11,16,20,29,31H,2-6,12-13H2,1H3/t16-,20+/m1/s1
• InChIKey: PLUXDEJGCNYJIZ-UZLBHIALSA-N
• XLogP: 3.91
• TPSA: 129.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.41
LogP ≤ 5	3.91
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-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The IUPAC name of [(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 175680805) is [(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

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

The canonical SMILES for [(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCO[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-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?

The InChIKey is PLUXDEJGCNYJIZ-UZLBHIALSA-N. The full InChI is InChI=1S/C24H26BrF3N6O5/c1-29-17-7-14(10-30-11-17)22(35)32-4-2-3-16(12-32)31-21-18(8-15(25)9-19(21)34(37)38)23(36)33-5-6-39-20(13-33)24(26,27)28/h7-11,16,20,29,31H,2-6,12-13H2,1H3/t16-,20+/m1/s1.

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

[(3R)-3-[4-bromo-2-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 615.41 g/mol, XLogP of 3.91, 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-nitro-6-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 175680805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).