2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C18H22F3N3O3 — CID 86605138

IUPAC2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(N[C@@H]1CCCc2c1ccc(CN1CCCCC1)c2[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C18H22F3N3O3/c19-18(20,21)17(25)22-15-6-4-5-14-13(15)8-7-12(16(14)24(26)27)11-23-9-2-1-3-10-23/h7-8,15H,1-6,9-11H2,(H,22,25)/t15-/m1/s1
InChIKeyNOQXNJDXKPXJMK-OAHLLOKOSA-N
MW385.39 g/mol
LogP3.64
Rot. Bonds4

About 2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 86605138) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID86605138
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(N[C@@H]1CCCc2c1ccc(CN1CCCCC1)c2[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C18H22F3N3O3/c19-18(20,21)17(25)22-15-6-4-5-14-13(15)8-7-12(16(14)24(26)27)11-23-9-2-1-3-10-23/h7-8,15H,1-6,9-11H2,(H,22,25)/t15-/m1/s1
InChIKeyNOQXNJDXKPXJMK-OAHLLOKOSA-N
XLogP3.64
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 86605138) is 2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is O=C(N[C@@H]1CCCc2c1ccc(CN1CCCCC1)c2[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is NOQXNJDXKPXJMK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c19-18(20,21)17(25)22-15-6-4-5-14-13(15)8-7-12(16(14)24(26)27)11-23-9-2-1-3-10-23/h7-8,15H,1-6,9-11H2,(H,22,25)/t15-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 385.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1R)-5-nitro-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 86605138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).