N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide

C22H26F2N6O2 — CID 161459989

About N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide

N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide (PubChem CID 161459989) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide
• PubChem CID: 161459989
• Molecular Formula: C22H26F2N6O2
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.21
• IUPAC Name: N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide
• SMILES: CCN(C(=O)c1ccc(C)c(C)c1-n1nccn1)[C@@H](C)COc1ncc(C(C)(F)F)cn1
• InChI: InChI=1S/C22H26F2N6O2/c1-6-29(15(3)13-32-21-25-11-17(12-26-21)22(5,23)24)20(31)18-8-7-14(2)16(4)19(18)30-27-9-10-28-30/h7-12,15H,6,13H2,1-5H3/t15-/m0/s1
• InChIKey: JOHGPKVSMOBJRJ-HNNXBMFYSA-N
• XLogP: 3.72
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	3.72
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-3,4-dimethyl-2-(triazol-2-yl)benzamide?

The IUPAC name of N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide (CID 161459989) is N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-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-3,4-dimethyl-2-(triazol-2-yl)benzamide?

The canonical SMILES for N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide is CCN(C(=O)c1ccc(C)c(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-3,4-dimethyl-2-(triazol-2-yl)benzamide?

The InChIKey is JOHGPKVSMOBJRJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-6-29(15(3)13-32-21-25-11-17(12-26-21)22(5,23)24)20(31)18-8-7-14(2)16(4)19(18)30-27-9-10-28-30/h7-12,15H,6,13H2,1-5H3/t15-/m0/s1.

What are the key properties of N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide?

N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-3,4-dimethyl-2-(triazol-2-yl)benzamide has a molecular weight of 444.49 g/mol, XLogP of 3.72, 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-3,4-dimethyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 161459989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).