N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide

C30H32FN3O — CID 123757455

IUPACN-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ncc(-c2ccc(F)cc2)nc1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H32FN3O/c31-25-9-7-24(8-10-25)27-19-32-29(34-28(35)11-6-20-4-2-1-3-5-20)26(33-27)18-30-15-21-12-22(16-30)14-23(13-21)17-30/h1-5,7-10,19,21-23H,6,11-18H2,(H,32,34,35)
InChIKeyDXQDBSKQXQHZHK-UHFFFAOYSA-N
MW469.60 g/mol
LogP6.61
Rot. Bonds7

About N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide

N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide (PubChem CID 123757455) has the molecular formula C30H32FN3O and a molecular weight of 469.60 g/mol. Its IUPAC name is N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide
PubChem CID123757455
Molecular FormulaC30H32FN3O
Molecular Weight469.60 g/mol
Exact Mass469.25
IUPAC NameN-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ncc(-c2ccc(F)cc2)nc1CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H32FN3O/c31-25-9-7-24(8-10-25)27-19-32-29(34-28(35)11-6-20-4-2-1-3-5-20)26(33-27)18-30-15-21-12-22(16-30)14-23(13-21)17-30/h1-5,7-10,19,21-23H,6,11-18H2,(H,32,34,35)
InChIKeyDXQDBSKQXQHZHK-UHFFFAOYSA-N
XLogP6.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide (CID 123757455) is N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1ncc(-c2ccc(F)cc2)nc1CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide?
The InChIKey is DXQDBSKQXQHZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O/c31-25-9-7-24(8-10-25)27-19-32-29(34-28(35)11-6-20-4-2-1-3-5-20)26(33-27)18-30-15-21-12-22(16-30)14-23(13-21)17-30/h1-5,7-10,19,21-23H,6,11-18H2,(H,32,34,35).
What are the key properties of N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide?
N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide has a molecular weight of 469.60 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-adamantylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 123757455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).