NOWCACRJHNSQDR-UHFFFAOYSA-N

C₁₈H₂₄F₄N₄O₂ — CID 85473021

About NOWCACRJHNSQDR-UHFFFAOYSA-N

NOWCACRJHNSQDR-UHFFFAOYSA-N (PubChem CID 85473021) has the molecular formula C₁₈H₂₄F₄N₄O₂ and a molecular weight of 404.41 g/mol. Its IUPAC name is N'-[[4-[2-fluoro-4-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: NOWCACRJHNSQDR-UHFFFAOYSA-N
• PubChem CID: 85473021
• Molecular Formula: C₁₈H₂₄F₄N₄O₂
• Molecular Weight: 404.41 g/mol
• Exact Mass: 404.18
• IUPAC Name: N'-[[4-[2-fluoro-4-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine
• SMILES: CNCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OCCOC)cc1F
• InChI: InChI=1S/C18H24F4N4O2/c1-23-4-5-26(2)11-16-13(10-24-25-16)12-8-14(18(20,21)22)17(9-15(12)19)28-7-6-27-3/h8-10,23H,4-7,11H2,1-3H3,(H,24,25)
• InChIKey: NOWCACRJHNSQDR-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 62.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.41
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of NOWCACRJHNSQDR-UHFFFAOYSA-N?

The IUPAC name of NOWCACRJHNSQDR-UHFFFAOYSA-N (CID 85473021) is N'-[[4-[2-fluoro-4-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]-N,N'-dimethylethane-1,2-diamine.

What is the SMILES notation for NOWCACRJHNSQDR-UHFFFAOYSA-N?

The canonical SMILES for NOWCACRJHNSQDR-UHFFFAOYSA-N is CNCCN(C)Cc1[nH]ncc1-c1cc(C(F)(F)F)c(OCCOC)cc1F.

What is the InChIKey of NOWCACRJHNSQDR-UHFFFAOYSA-N?

The InChIKey is NOWCACRJHNSQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4N4O2/c1-23-4-5-26(2)11-16-13(10-24-25-16)12-8-14(18(20,21)22)17(9-15(12)19)28-7-6-27-3/h8-10,23H,4-7,11H2,1-3H3,(H,24,25).

What are the key properties of NOWCACRJHNSQDR-UHFFFAOYSA-N?

NOWCACRJHNSQDR-UHFFFAOYSA-N has a molecular weight of 404.41 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for NOWCACRJHNSQDR-UHFFFAOYSA-N is sourced from PubChem (CID 85473021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 85473021 — identifiers, structure, computed properties (public domain)

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