2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide

C24H27F3N2O2 — CID 31872240

IUPAC2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide
SMILESO=C(CNC(=O)CC12CC3CC(CC(C3)C1)C2)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H27F3N2O2/c25-24(26,27)20-5-1-3-16(10-20)4-2-6-28-22(31)15-29-21(30)14-23-11-17-7-18(12-23)9-19(8-17)13-23/h1,3,5,10,17-19H,6-9,11-15H2,(H,28,31)(H,29,30)
InChIKeyMHXWQEWOYKNMNU-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.90
Rot. Bonds5

About 2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide

2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide (PubChem CID 31872240) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide
PubChem CID31872240
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide
SMILESO=C(CNC(=O)CC12CC3CC(CC(C3)C1)C2)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H27F3N2O2/c25-24(26,27)20-5-1-3-16(10-20)4-2-6-28-22(31)15-29-21(30)14-23-11-17-7-18(12-23)9-19(8-17)13-23/h1,3,5,10,17-19H,6-9,11-15H2,(H,28,31)(H,29,30)
InChIKeyMHXWQEWOYKNMNU-UHFFFAOYSA-N
XLogP3.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-N-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]ethyl]acetamide
CID 55560590
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
2-(N-methylanilino)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 32735659
3-(4-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 24630505
2-[4-(1,3-dithian-2-yl)phenoxy]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 31871918
2-(1-adamantyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide
CID 7601341
2-(2-methylphenoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550577
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
3-(4-cyanophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 31872414
2-(1-adamantyl)-N-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]acetamide
CID 55705796
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide (CID 31872240) is 2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide is O=C(CNC(=O)CC12CC3CC(CC(C3)C1)C2)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide?
The InChIKey is MHXWQEWOYKNMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c25-24(26,27)20-5-1-3-16(10-20)4-2-6-28-22(31)15-29-21(30)14-23-11-17-7-18(12-23)9-19(8-17)13-23/h1,3,5,10,17-19H,6-9,11-15H2,(H,28,31)(H,29,30).
What are the key properties of 2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide?
2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide has a molecular weight of 432.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-oxo-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]ethyl]acetamide is sourced from PubChem (CID 31872240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).