1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one

C24H28F6N6O3 — CID 89025276

About 1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one

1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 89025276) has the molecular formula C24H28F6N6O3 and a molecular weight of 562.52 g/mol. Its IUPAC name is 1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
• PubChem CID: 89025276
• Molecular Formula: C24H28F6N6O3
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.21
• IUPAC Name: 1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
• SMILES: O=C(CCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CC[C@@H](NC2=CC(C(F)(F)F)C([N+](=O)[O-])C=C2)C1
• InChI: InChI=1S/C24H28F6N6O3/c25-23(26,27)16-1-4-21(31-14-16)34-11-9-33(10-12-34)7-6-22(37)35-8-5-18(15-35)32-17-2-3-20(36(38)39)19(13-17)24(28,29)30/h1-4,13-14,18-20,32H,5-12,15H2/t18-,19?,20?/m1/s1
• InChIKey: SWPCAKGGWOVXBG-XEVCZEQESA-N
• XLogP: 3.08
• TPSA: 94.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
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 1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one (CID 89025276) is 1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is O=C(CCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CC[C@@H](NC2=CC(C(F)(F)F)C([N+](=O)[O-])C=C2)C1.

What is the InChIKey of 1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?

The InChIKey is SWPCAKGGWOVXBG-XEVCZEQESA-N. The full InChI is InChI=1S/C24H28F6N6O3/c25-23(26,27)16-1-4-21(31-14-16)34-11-9-33(10-12-34)7-6-22(37)35-8-5-18(15-35)32-17-2-3-20(36(38)39)19(13-17)24(28,29)30/h1-4,13-14,18-20,32H,5-12,15H2/t18-,19?,20?/m1/s1.

What are the key properties of 1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one?

1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 562.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[4-nitro-3-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]amino]pyrrolidin-1-yl]-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 89025276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).