N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide

C23H24FN3O2 — CID 58358596

IUPACN-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide
SMILESO=C(CC12CC3CC(C1)CC(NC(=O)c1ncccn1)(C3)C2)c1cccc(F)c1
InChIInChI=1S/C23H24FN3O2/c24-18-4-1-3-17(8-18)19(28)13-22-9-15-7-16(10-22)12-23(11-15,14-22)27-21(29)20-25-5-2-6-26-20/h1-6,8,15-16H,7,9-14H2,(H,27,29)
InChIKeyJNBPZPBKMWQXNQ-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.96
Rot. Bonds5

About N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide

N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide (PubChem CID 58358596) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide
PubChem CID58358596
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC NameN-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide
SMILESO=C(CC12CC3CC(C1)CC(NC(=O)c1ncccn1)(C3)C2)c1cccc(F)c1
InChIInChI=1S/C23H24FN3O2/c24-18-4-1-3-17(8-18)19(28)13-22-9-15-7-16(10-22)12-23(11-15,14-22)27-21(29)20-25-5-2-6-26-20/h1-6,8,15-16H,7,9-14H2,(H,27,29)
InChIKeyJNBPZPBKMWQXNQ-UHFFFAOYSA-N
XLogP3.96
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide (CID 58358596) is N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide is O=C(CC12CC3CC(C1)CC(NC(=O)c1ncccn1)(C3)C2)c1cccc(F)c1.
What is the InChIKey of N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide?
The InChIKey is JNBPZPBKMWQXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2/c24-18-4-1-3-17(8-18)19(28)13-22-9-15-7-16(10-22)12-23(11-15,14-22)27-21(29)20-25-5-2-6-26-20/h1-6,8,15-16H,7,9-14H2,(H,27,29).
What are the key properties of N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide?
N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide has a molecular weight of 393.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 58358596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).