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

C12H14F3N5O4 — CID 86680157

IUPAC2,2,2-trifluoro-N-[(4R)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(=O)[C@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H14F3N5O4/c1-18-10(8(6-16-18)20(23)24)19-4-2-7(9(21)3-5-19)17-11(22)12(13,14)15/h6-7H,2-5H2,1H3,(H,17,22)/t7-/m1/s1
InChIKeyKKSCBPCLIRYOIO-SSDOTTSWSA-N
MW349.27 g/mol
LogP0.54
Rot. Bonds3

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

2,2,2-trifluoro-N-[(4R)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide (PubChem CID 86680157) has the molecular formula C12H14F3N5O4 and a molecular weight of 349.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(4R)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(4R)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide
PubChem CID86680157
Molecular FormulaC12H14F3N5O4
Molecular Weight349.27 g/mol
Exact Mass349.10
IUPAC Name2,2,2-trifluoro-N-[(4R)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(=O)[C@H](NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H14F3N5O4/c1-18-10(8(6-16-18)20(23)24)19-4-2-7(9(21)3-5-19)17-11(22)12(13,14)15/h6-7H,2-5H2,1H3,(H,17,22)/t7-/m1/s1
InChIKeyKKSCBPCLIRYOIO-SSDOTTSWSA-N
XLogP0.54
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
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)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(4R)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide (CID 86680157) is 2,2,2-trifluoro-N-[(4R)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(4R)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(4R)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide is Cn1ncc([N+](=O)[O-])c1N1CCC(=O)[C@H](NC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[(4R)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide?
The InChIKey is KKSCBPCLIRYOIO-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14F3N5O4/c1-18-10(8(6-16-18)20(23)24)19-4-2-7(9(21)3-5-19)17-11(22)12(13,14)15/h6-7H,2-5H2,1H3,(H,17,22)/t7-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(4R)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide?
2,2,2-trifluoro-N-[(4R)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide has a molecular weight of 349.27 g/mol, XLogP of 0.54, 3 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)-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepan-4-yl]acetamide is sourced from PubChem (CID 86680157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).