N-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C17H22F3N3O — CID 19530878

IUPACN-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22F3N3O/c18-17(19,20)14-1-2-23(22-14)9-15(24)21-10-16-6-11-3-12(7-16)5-13(4-11)8-16/h1-2,11-13H,3-10H2,(H,21,24)
InChIKeyLSQVGQDTIIVVQL-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.23
Rot. Bonds4

About N-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19530878) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19530878
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC NameN-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22F3N3O/c18-17(19,20)14-1-2-23(22-14)9-15(24)21-10-16-6-11-3-12(7-16)5-13(4-11)8-16/h1-2,11-13H,3-10H2,(H,21,24)
InChIKeyLSQVGQDTIIVVQL-UHFFFAOYSA-N
XLogP3.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19530878) is N-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is LSQVGQDTIIVVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O/c18-17(19,20)14-1-2-23(22-14)9-15(24)21-10-16-6-11-3-12(7-16)5-13(4-11)8-16/h1-2,11-13H,3-10H2,(H,21,24).
What are the key properties of N-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 341.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19530878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).