N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide

C21H24F2N6O2 — CID 157107935

About N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide

N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide (PubChem CID 157107935) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide
• PubChem CID: 157107935
• Molecular Formula: C21H24F2N6O2
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.19
• IUPAC Name: N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide
• SMILES: CCN(C(=O)c1cccc(C)c1-n1nccn1)[C@@H](C)COc1ncc(C(C)(F)F)cn1
• InChI: InChI=1S/C21H24F2N6O2/c1-5-28(15(3)13-31-20-24-11-16(12-25-20)21(4,22)23)19(30)17-8-6-7-14(2)18(17)29-26-9-10-27-29/h6-12,15H,5,13H2,1-4H3/t15-/m0/s1
• InChIKey: VNFAWNGTOZVTTE-HNNXBMFYSA-N
• XLogP: 3.41
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide?

The IUPAC name of N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide (CID 157107935) is N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide?

The canonical SMILES for N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide is CCN(C(=O)c1cccc(C)c1-n1nccn1)[C@@H](C)COc1ncc(C(C)(F)F)cn1.

What is the InChIKey of N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide?

The InChIKey is VNFAWNGTOZVTTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c1-5-28(15(3)13-31-20-24-11-16(12-25-20)21(4,22)23)19(30)17-8-6-7-14(2)18(17)29-26-9-10-27-29/h6-12,15H,5,13H2,1-4H3/t15-/m0/s1.

What are the key properties of N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide?

N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide has a molecular weight of 430.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3-methyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 157107935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).