WHYJEMLDYOMJKO-HXUWFJFHSA-N

C₃₁H₃₄F₅N₅O₃ — CID 146361499

About WHYJEMLDYOMJKO-HXUWFJFHSA-N

WHYJEMLDYOMJKO-HXUWFJFHSA-N (PubChem CID 146361499) has the molecular formula C₃₁H₃₄F₅N₅O₃ and a molecular weight of 619.64 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: WHYJEMLDYOMJKO-HXUWFJFHSA-N
• PubChem CID: 146361499
• Molecular Formula: C₃₁H₃₄F₅N₅O₃
• Molecular Weight: 619.64 g/mol
• Exact Mass: 619.26
• IUPAC Name: 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide
• SMILES: CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)c1F
• InChI: InChI=1S/C31H34F5N5O3/c1-4-20-18-40(30(43)23-9-8-19(32)17-24(23)31(34,35)36)15-16-41(20)25-11-10-21(22-7-6-12-39-29(22)44-5-2)27(33)26(25)28(42)38-14-13-37-3/h6-12,17,20,37H,4-5,13-16,18H2,1-3H3,(H,38,42)/t20-/m1/s1
• InChIKey: WHYJEMLDYOMJKO-HXUWFJFHSA-N
• XLogP: 5.13
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.64
LogP ≤ 5	5.13
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 WHYJEMLDYOMJKO-HXUWFJFHSA-N?

The IUPAC name of WHYJEMLDYOMJKO-HXUWFJFHSA-N (CID 146361499) is 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[4-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide.

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

The canonical SMILES for WHYJEMLDYOMJKO-HXUWFJFHSA-N is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)c1F.

What is the InChIKey of WHYJEMLDYOMJKO-HXUWFJFHSA-N?

The InChIKey is WHYJEMLDYOMJKO-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H34F5N5O3/c1-4-20-18-40(30(43)23-9-8-19(32)17-24(23)31(34,35)36)15-16-41(20)25-11-10-21(22-7-6-12-39-29(22)44-5-2)27(33)26(25)28(42)38-14-13-37-3/h6-12,17,20,37H,4-5,13-16,18H2,1-3H3,(H,38,42)/t20-/m1/s1.

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

WHYJEMLDYOMJKO-HXUWFJFHSA-N has a molecular weight of 619.64 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for WHYJEMLDYOMJKO-HXUWFJFHSA-N is sourced from PubChem (CID 146361499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146361499 — identifiers, structure, computed properties (public domain)

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