N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

C22H31F2N5O2 — CID 52947059

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 52947059) has the molecular formula C22H31F2N5O2 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 52947059
• Molecular Formula: C22H31F2N5O2
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.24
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(CC(C)(C)C)nn2)CC1
• InChI: InChI=1S/C22H31F2N5O2/c1-14(30)26-18(9-15-7-16(23)10-17(24)8-15)19(31)11-25-22(5-6-22)20-12-29(28-27-20)13-21(2,3)4/h7-8,10,12,18-19,25,31H,5-6,9,11,13H2,1-4H3,(H,26,30)/t18-,19+/m0/s1
• InChIKey: ZDWBVXDYSLNIIX-RBUKOAKNSA-N
• XLogP: 2.29
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 52947059) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(CC(C)(C)C)nn2)CC1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

The InChIKey is ZDWBVXDYSLNIIX-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H31F2N5O2/c1-14(30)26-18(9-15-7-16(23)10-17(24)8-15)19(31)11-25-22(5-6-22)20-12-29(28-27-20)13-21(2,3)4/h7-8,10,12,18-19,25,31H,5-6,9,11,13H2,1-4H3,(H,26,30)/t18-,19+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 435.52 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)triazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52947059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).