ZFNDVKOHVRKMMU-HXUWFJFHSA-N

C₃₁H₃₅F₄N₅O₃ — CID 146361458

About ZFNDVKOHVRKMMU-HXUWFJFHSA-N

ZFNDVKOHVRKMMU-HXUWFJFHSA-N (PubChem CID 146361458) has the molecular formula C₃₁H₃₅F₄N₅O₃ and a molecular weight of 601.65 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: ZFNDVKOHVRKMMU-HXUWFJFHSA-N
• PubChem CID: 146361458
• Molecular Formula: C₃₁H₃₅F₄N₅O₃
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.27
• IUPAC Name: 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide
• SMILES: CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)c1F
• InChI: InChI=1S/C31H35F4N5O3/c1-4-20-19-39(30(42)23-9-6-7-11-24(23)31(33,34)35)17-18-40(20)25-13-12-21(22-10-8-14-38-29(22)43-5-2)27(32)26(25)28(41)37-16-15-36-3/h6-14,20,36H,4-5,15-19H2,1-3H3,(H,37,41)/t20-/m1/s1
• InChIKey: ZFNDVKOHVRKMMU-HXUWFJFHSA-N
• XLogP: 5.00
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ZFNDVKOHVRKMMU-HXUWFJFHSA-N?

The IUPAC name of ZFNDVKOHVRKMMU-HXUWFJFHSA-N (CID 146361458) is 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide.

What is the SMILES notation for ZFNDVKOHVRKMMU-HXUWFJFHSA-N?

The canonical SMILES for ZFNDVKOHVRKMMU-HXUWFJFHSA-N is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)c1F.

What is the InChIKey of ZFNDVKOHVRKMMU-HXUWFJFHSA-N?

The InChIKey is ZFNDVKOHVRKMMU-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H35F4N5O3/c1-4-20-19-39(30(42)23-9-6-7-11-24(23)31(33,34)35)17-18-40(20)25-13-12-21(22-10-8-14-38-29(22)43-5-2)27(32)26(25)28(41)37-16-15-36-3/h6-14,20,36H,4-5,15-19H2,1-3H3,(H,37,41)/t20-/m1/s1.

What are the key properties of ZFNDVKOHVRKMMU-HXUWFJFHSA-N?

ZFNDVKOHVRKMMU-HXUWFJFHSA-N has a molecular weight of 601.65 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ZFNDVKOHVRKMMU-HXUWFJFHSA-N is sourced from PubChem (CID 146361458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146361458 — identifiers, structure, computed properties (public domain)

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