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

C14H18F3N5O4 — CID 86680156

IUPAC2,2,2-trifluoro-N-[(4R)-5-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
SMILESCOC=C1CCN(c2c([N+](=O)[O-])cnn2C)CC[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C14H18F3N5O4/c1-20-12(11(7-18-20)22(24)25)21-5-3-9(8-26-2)10(4-6-21)19-13(23)14(15,16)17/h7-8,10H,3-6H2,1-2H3,(H,19,23)/t10-/m1/s1
InChIKeyNATXMGMFISENGA-SNVBAGLBSA-N
MW377.32 g/mol
LogP1.51
Rot. Bonds4

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

2,2,2-trifluoro-N-[(4R)-5-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (PubChem CID 86680156) has the molecular formula C14H18F3N5O4 and a molecular weight of 377.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(4R)-5-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(4R)-5-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
PubChem CID86680156
Molecular FormulaC14H18F3N5O4
Molecular Weight377.32 g/mol
Exact Mass377.13
IUPAC Name2,2,2-trifluoro-N-[(4R)-5-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
SMILESCOC=C1CCN(c2c([N+](=O)[O-])cnn2C)CC[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C14H18F3N5O4/c1-20-12(11(7-18-20)22(24)25)21-5-3-9(8-26-2)10(4-6-21)19-13(23)14(15,16)17/h7-8,10H,3-6H2,1-2H3,(H,19,23)/t10-/m1/s1
InChIKeyNATXMGMFISENGA-SNVBAGLBSA-N
XLogP1.51
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(4R)-5-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (CID 86680156) is 2,2,2-trifluoro-N-[(4R)-5-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(4R)-5-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(4R)-5-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is COC=C1CCN(c2c([N+](=O)[O-])cnn2C)CC[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(4R)-5-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
The InChIKey is NATXMGMFISENGA-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18F3N5O4/c1-20-12(11(7-18-20)22(24)25)21-5-3-9(8-26-2)10(4-6-21)19-13(23)14(15,16)17/h7-8,10H,3-6H2,1-2H3,(H,19,23)/t10-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(4R)-5-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?
2,2,2-trifluoro-N-[(4R)-5-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide has a molecular weight of 377.32 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(4R)-5-(methoxymethylidene)-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is sourced from PubChem (CID 86680156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).