3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide

About 3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide

3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 157151687) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name	3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
PubChem CID	157151687
Molecular Formula	C24H21F3N4O4
Molecular Weight	486.45 g/mol
Exact Mass	486.15
IUPAC Name	3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
SMILES	Cc1ccc(NC(=O)c2cc([C@H](C)CC(=O)c3cc(C#CCCO)ncn3)no2)cc1C(F)(F)F
InChI	InChI=1S/C24H21F3N4O4/c1-14-6-7-17(10-18(14)24(25,26)27)30-23(34)22-12-19(31-35-22)15(2)9-21(33)20-11-16(28-13-29-20)5-3-4-8-32/h6-7,10-13,15,32H,4,8-9H2,1-2H3,(H,30,34)/t15-/m1/s1
InChIKey	ALIBRCOMTNTHEK-OAHLLOKOSA-N
XLogP	4.15
TPSA	118.21 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide (CID 157151687) is 3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide is Cc1ccc(NC(=O)c2cc([C@H](C)CC(=O)c3cc(C#CCCO)ncn3)no2)cc1C(F)(F)F.

What is the InChIKey of 3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?

The InChIKey is ALIBRCOMTNTHEK-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c1-14-6-7-17(10-18(14)24(25,26)27)30-23(34)22-12-19(31-35-22)15(2)9-21(33)20-11-16(28-13-29-20)5-3-4-8-32/h6-7,10-13,15,32H,4,8-9H2,1-2H3,(H,30,34)/t15-/m1/s1.

What are the key properties of 3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?

3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 157151687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).