ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate

C27H29F3N4O4 — CID 91101862

About ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate

ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate (PubChem CID 91101862) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate
• PubChem CID: 91101862
• Molecular Formula: C27H29F3N4O4
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.21
• IUPAC Name: ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate
• SMILES: CCOC(=O)[C@H](Cc1ccc(Nc2ncccc2NC(=O)C(F)(F)F)cc1)/N=C1\CC(=O)C12CCCCC2
• InChI: InChI=1S/C27H29F3N4O4/c1-2-38-24(36)20(33-21-16-22(35)26(21)12-4-3-5-13-26)15-17-8-10-18(11-9-17)32-23-19(7-6-14-31-23)34-25(37)27(28,29)30/h6-11,14,20H,2-5,12-13,15-16H2,1H3,(H,31,32)(H,34,37)/b33-21+/t20-/m0/s1
• InChIKey: DDVCWNRLPCAVOY-VJQVYVLQSA-N
• XLogP: 5.16
• TPSA: 109.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate?

The IUPAC name of ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate (CID 91101862) is ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(Nc2ncccc2NC(=O)C(F)(F)F)cc1)/N=C1\CC(=O)C12CCCCC2.

What is the InChIKey of ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate?

The InChIKey is DDVCWNRLPCAVOY-VJQVYVLQSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-2-38-24(36)20(33-21-16-22(35)26(21)12-4-3-5-13-26)15-17-8-10-18(11-9-17)32-23-19(7-6-14-31-23)34-25(37)27(28,29)30/h6-11,14,20H,2-5,12-13,15-16H2,1H3,(H,31,32)(H,34,37)/b33-21+/t20-/m0/s1.

What are the key properties of ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate?

ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate has a molecular weight of 530.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]-3-[4-[[3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]amino]phenyl]propanoate is sourced from PubChem (CID 91101862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).