2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide

C20H28F3N3O — CID 19295612

IUPAC2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28F3N3O/c1-13-5-17(20(21,22)23)25-26(13)4-2-3-24-18(27)12-19-9-14-6-15(10-19)8-16(7-14)11-19/h5,14-16H,2-4,6-12H2,1H3,(H,24,27)
InChIKeyBSGHZMJNQJDBCI-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.32
Rot. Bonds6

About 2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide

2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (PubChem CID 19295612) has the molecular formula C20H28F3N3O and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
PubChem CID19295612
Molecular FormulaC20H28F3N3O
Molecular Weight383.46 g/mol
Exact Mass383.22
IUPAC Name2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28F3N3O/c1-13-5-17(20(21,22)23)25-26(13)4-2-3-24-18(27)12-19-9-14-6-15(10-19)8-16(7-14)11-19/h5,14-16H,2-4,6-12H2,1H3,(H,24,27)
InChIKeyBSGHZMJNQJDBCI-UHFFFAOYSA-N
XLogP4.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (CID 19295612) is 2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The InChIKey is BSGHZMJNQJDBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O/c1-13-5-17(20(21,22)23)25-26(13)4-2-3-24-18(27)12-19-9-14-6-15(10-19)8-16(7-14)11-19/h5,14-16H,2-4,6-12H2,1H3,(H,24,27).
What are the key properties of 2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide has a molecular weight of 383.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is sourced from PubChem (CID 19295612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).