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

C30H41F2N5O2 — CID 52944893

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

N-[(2S,3R)-4-[[1-[1-(1-adamantyl)triazol-4-yl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52944893) has the molecular formula C30H41F2N5O2 and a molecular weight of 541.69 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-[1-(1-adamantyl)triazol-4-yl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[1-[1-(1-adamantyl)triazol-4-yl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 52944893
• Molecular Formula: C30H41F2N5O2
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.32
• IUPAC Name: N-[(2S,3R)-4-[[1-[1-(1-adamantyl)triazol-4-yl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(C34CC5CC(CC(C5)C3)C4)nn2)CCCCC1
• InChI: InChI=1S/C30H41F2N5O2/c1-19(38)34-26(12-20-10-24(31)13-25(32)11-20)27(39)17-33-30(5-3-2-4-6-30)28-18-37(36-35-28)29-14-21-7-22(15-29)9-23(8-21)16-29/h10-11,13,18,21-23,26-27,33,39H,2-9,12,14-17H2,1H3,(H,34,38)/t21?,22?,23?,26-,27+,29?/m0/s1
• InChIKey: PLFRHQJOEZNBAR-OUXIBTGWSA-N
• XLogP: 4.34
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[[1-[1-(1-adamantyl)triazol-4-yl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52944893) is N-[(2S,3R)-4-[[1-[1-(1-adamantyl)triazol-4-yl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

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

The canonical SMILES for N-[(2S,3R)-4-[[1-[1-(1-adamantyl)triazol-4-yl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(C34CC5CC(CC(C5)C3)C4)nn2)CCCCC1.

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

The InChIKey is PLFRHQJOEZNBAR-OUXIBTGWSA-N. The full InChI is InChI=1S/C30H41F2N5O2/c1-19(38)34-26(12-20-10-24(31)13-25(32)11-20)27(39)17-33-30(5-3-2-4-6-30)28-18-37(36-35-28)29-14-21-7-22(15-29)9-23(8-21)16-29/h10-11,13,18,21-23,26-27,33,39H,2-9,12,14-17H2,1H3,(H,34,38)/t21?,22?,23?,26-,27+,29?/m0/s1.

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

N-[(2S,3R)-4-[[1-[1-(1-adamantyl)triazol-4-yl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 541.69 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[1-[1-(1-adamantyl)triazol-4-yl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52944893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).