N-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide

C24H25FN2O2 — CID 59436807

IUPACN-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1ccc(C#Cc2c(C)noc2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H25FN2O2/c1-14-3-4-16(10-21(14)25)5-6-20-15(2)27-29-22(20)23(28)26-24-11-17-7-18(12-24)9-19(8-17)13-24/h3-4,10,17-19H,7-9,11-13H2,1-2H3,(H,26,28)
InChIKeyCDPFJGIVCNSCLN-UHFFFAOYSA-N
MW392.47 g/mol
LogP4.53
Rot. Bonds2

About N-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide

N-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 59436807) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID59436807
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC NameN-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1ccc(C#Cc2c(C)noc2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C24H25FN2O2/c1-14-3-4-16(10-21(14)25)5-6-20-15(2)27-29-22(20)23(28)26-24-11-17-7-18(12-24)9-19(8-17)13-24/h3-4,10,17-19H,7-9,11-13H2,1-2H3,(H,26,28)
InChIKeyCDPFJGIVCNSCLN-UHFFFAOYSA-N
XLogP4.53
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide (CID 59436807) is N-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1ccc(C#Cc2c(C)noc2C(=O)NC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of N-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is CDPFJGIVCNSCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2/c1-14-3-4-16(10-21(14)25)5-6-20-15(2)27-29-22(20)23(28)26-24-11-17-7-18(12-24)9-19(8-17)13-24/h3-4,10,17-19H,7-9,11-13H2,1-2H3,(H,26,28).
What are the key properties of N-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide?
N-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 392.47 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 59436807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).