N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide

C21H14F6N6O2 — CID 148576117

About N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide

N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 148576117) has the molecular formula C21H14F6N6O2 and a molecular weight of 496.37 g/mol. Its IUPAC name is N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide
• PubChem CID: 148576117
• Molecular Formula: C21H14F6N6O2
• Molecular Weight: 496.37 g/mol
• Exact Mass: 496.11
• IUPAC Name: N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide
• SMILES: C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ncccn3)on2)cn1
• InChI: InChI=1S/C21H14F6N6O2/c1-11(14-4-3-12(20(22,23)24)7-15(14)21(25,26)27)33-10-13(9-30-33)31-19(34)16-8-17(35-32-16)18-28-5-2-6-29-18/h2-11H,1H3,(H,31,34)/t11-/m1/s1
• InChIKey: MXVHKMQUFVWLEI-LLVKDONJSA-N
• XLogP: 5.23
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.37
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide (CID 148576117) is N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide is C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cc(-c3ncccn3)on2)cn1.

What is the InChIKey of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide?

The InChIKey is MXVHKMQUFVWLEI-LLVKDONJSA-N. The full InChI is InChI=1S/C21H14F6N6O2/c1-11(14-4-3-12(20(22,23)24)7-15(14)21(25,26)27)33-10-13(9-30-33)31-19(34)16-8-17(35-32-16)18-28-5-2-6-29-18/h2-11H,1H3,(H,31,34)/t11-/m1/s1.

What are the key properties of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide?

N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 496.37 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 148576117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).