2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C17H19F3N4O4 — CID 51951038

IUPAC2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(C(=O)[C@H]2C[C@@H]2[N+](=O)[O-])CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N4O4/c18-17(19,20)12-3-1-2-4-13(12)21-15(25)10-22-5-7-23(8-6-22)16(26)11-9-14(11)24(27)28/h1-4,11,14H,5-10H2,(H,21,25)/t11-,14-/m0/s1
InChIKeyCUUNWIMZQAIKKJ-FZMZJTMJSA-N
MW400.36 g/mol
LogP1.45
Rot. Bonds5

About 2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 51951038) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID51951038
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC Name2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(C(=O)[C@H]2C[C@@H]2[N+](=O)[O-])CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N4O4/c18-17(19,20)12-3-1-2-4-13(12)21-15(25)10-22-5-7-23(8-6-22)16(26)11-9-14(11)24(27)28/h1-4,11,14H,5-10H2,(H,21,25)/t11-,14-/m0/s1
InChIKeyCUUNWIMZQAIKKJ-FZMZJTMJSA-N
XLogP1.45
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 51951038) is 2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN(C(=O)[C@H]2C[C@@H]2[N+](=O)[O-])CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CUUNWIMZQAIKKJ-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H19F3N4O4/c18-17(19,20)12-3-1-2-4-13(12)21-15(25)10-22-5-7-23(8-6-22)16(26)11-9-14(11)24(27)28/h1-4,11,14H,5-10H2,(H,21,25)/t11-,14-/m0/s1.
What are the key properties of 2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 400.36 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 51951038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).