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

C28H38F2N2O3 — CID 52949295

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

N-[(2S,3R)-4-[[1-(3-tert-butyl-5-hydroxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52949295) has the molecular formula C28H38F2N2O3 and a molecular weight of 488.62 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(3-tert-butyl-5-hydroxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[1-(3-tert-butyl-5-hydroxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 52949295
• Molecular Formula: C28H38F2N2O3
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.29
• IUPAC Name: N-[(2S,3R)-4-[[1-(3-tert-butyl-5-hydroxyphenyl)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(c2cc(O)cc(C(C)(C)C)c2)CCCCC1
• InChI: InChI=1S/C28H38F2N2O3/c1-18(33)32-25(12-19-10-22(29)16-23(30)11-19)26(35)17-31-28(8-6-5-7-9-28)21-13-20(27(2,3)4)14-24(34)15-21/h10-11,13-16,25-26,31,34-35H,5-9,12,17H2,1-4H3,(H,32,33)/t25-,26+/m0/s1
• InChIKey: ACFCAAGMGYDSTG-IZZNHLLZSA-N
• XLogP: 4.83
• TPSA: 81.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butyl-5-hydroxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52949295) is N-[(2S,3R)-4-[[1-(3-tert-butyl-5-hydroxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

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

The canonical SMILES for N-[(2S,3R)-4-[[1-(3-tert-butyl-5-hydroxyphenyl)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(c2cc(O)cc(C(C)(C)C)c2)CCCCC1.

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

The InChIKey is ACFCAAGMGYDSTG-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H38F2N2O3/c1-18(33)32-25(12-19-10-22(29)16-23(30)11-19)26(35)17-31-28(8-6-5-7-9-28)21-13-20(27(2,3)4)14-24(34)15-21/h10-11,13-16,25-26,31,34-35H,5-9,12,17H2,1-4H3,(H,32,33)/t25-,26+/m0/s1.

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

N-[(2S,3R)-4-[[1-(3-tert-butyl-5-hydroxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 488.62 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[1-(3-tert-butyl-5-hydroxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52949295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).