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

C13H18F3N5O4 — CID 89479347

IUPAC2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
SMILESCn1ncc([N+](=O)[O-])c1[C@@]1(NC(=O)C(F)(F)F)CCNCCC1CO
InChIInChI=1S/C13H18F3N5O4/c1-20-10(9(6-18-20)21(24)25)12(19-11(23)13(14,15)16)3-5-17-4-2-8(12)7-22/h6,8,17,22H,2-5,7H2,1H3,(H,19,23)/t8?,12-/m1/s1
InChIKeyIMFHJDXBYIREGO-LESKNEHBSA-N
MW365.31 g/mol
LogP0.19
Rot. Bonds4

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

2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (PubChem CID 89479347) has the molecular formula C13H18F3N5O4 and a molecular weight of 365.31 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
PubChem CID89479347
Molecular FormulaC13H18F3N5O4
Molecular Weight365.31 g/mol
Exact Mass365.13
IUPAC Name2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
SMILESCn1ncc([N+](=O)[O-])c1[C@@]1(NC(=O)C(F)(F)F)CCNCCC1CO
InChIInChI=1S/C13H18F3N5O4/c1-20-10(9(6-18-20)21(24)25)12(19-11(23)13(14,15)16)3-5-17-4-2-8(12)7-22/h6,8,17,22H,2-5,7H2,1H3,(H,19,23)/t8?,12-/m1/s1
InChIKeyIMFHJDXBYIREGO-LESKNEHBSA-N
XLogP0.19
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 50.19
H-Bond Donors ≤ 53
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-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (CID 89479347) is 2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is Cn1ncc([N+](=O)[O-])c1[C@@]1(NC(=O)C(F)(F)F)CCNCCC1CO.
What is the InChIKey of 2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The InChIKey is IMFHJDXBYIREGO-LESKNEHBSA-N. The full InChI is InChI=1S/C13H18F3N5O4/c1-20-10(9(6-18-20)21(24)25)12(19-11(23)13(14,15)16)3-5-17-4-2-8(12)7-22/h6,8,17,22H,2-5,7H2,1H3,(H,19,23)/t8?,12-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide has a molecular weight of 365.31 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(4R)-5-(hydroxymethyl)-4-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is sourced from PubChem (CID 89479347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).