2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide

C13H18F3N5O4 — CID 86713001

IUPAC2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(O)C(C)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N5O4/c1-12(18-11(23)13(14,15)16)4-6-20(5-3-9(12)22)10-8(21(24)25)7-17-19(10)2/h7,9,22H,3-6H2,1-2H3,(H,18,23)
InChIKeyUGZDCFNVFVSGHU-UHFFFAOYSA-N
MW365.31 g/mol
LogP0.73
Rot. Bonds3

About 2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide

2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (PubChem CID 86713001) has the molecular formula C13H18F3N5O4 and a molecular weight of 365.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
PubChem CID86713001
Molecular FormulaC13H18F3N5O4
Molecular Weight365.31 g/mol
Exact Mass365.13
IUPAC Name2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(O)C(C)(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H18F3N5O4/c1-12(18-11(23)13(14,15)16)4-6-20(5-3-9(12)22)10-8(21(24)25)7-17-19(10)2/h7,9,22H,3-6H2,1-2H3,(H,18,23)
InChIKeyUGZDCFNVFVSGHU-UHFFFAOYSA-N
XLogP0.73
TPSA113.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (CID 86713001) is 2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is Cn1ncc([N+](=O)[O-])c1N1CCC(O)C(C)(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The InChIKey is UGZDCFNVFVSGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O4/c1-12(18-11(23)13(14,15)16)4-6-20(5-3-9(12)22)10-8(21(24)25)7-17-19(10)2/h7,9,22H,3-6H2,1-2H3,(H,18,23).
What are the key properties of 2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide has a molecular weight of 365.31 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is sourced from PubChem (CID 86713001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).