N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C31H39F2N3O3S — CID 58591460

About N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 58591460) has the molecular formula C31H39F2N3O3S and a molecular weight of 571.73 g/mol. Its IUPAC name is N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 58591460
• Molecular Formula: C31H39F2N3O3S
• Molecular Weight: 571.73 g/mol
• Exact Mass: 571.27
• IUPAC Name: N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCC(O)(c2nccs2)CC1
• InChI: InChI=1S/C31H39F2N3O3S/c1-20(37)36-26(16-21-14-24(32)18-25(33)15-21)27(38)19-35-30(23-7-5-6-22(17-23)29(2,3)4)8-10-31(39,11-9-30)28-34-12-13-40-28/h5-7,12-15,17-18,26-27,35,38-39H,8-11,16,19H2,1-4H3,(H,36,37)
• InChIKey: OMZQUGUSMSWBEG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 94.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.73
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 58591460) is N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)(C)C)c2)CCC(O)(c2nccs2)CC1.

What is the InChIKey of N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

The InChIKey is OMZQUGUSMSWBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N3O3S/c1-20(37)36-26(16-21-14-24(32)18-25(33)15-21)27(38)19-35-30(23-7-5-6-22(17-23)29(2,3)4)8-10-31(39,11-9-30)28-34-12-13-40-28/h5-7,12-15,17-18,26-27,35,38-39H,8-11,16,19H2,1-4H3,(H,36,37).

What are the key properties of N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?

N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 571.73 g/mol, XLogP of 5.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 58591460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).