N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide

C27H37F2N3O4S — CID 11489545

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide (PubChem CID 11489545) has the molecular formula C27H37F2N3O4S and a molecular weight of 537.67 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide
• PubChem CID: 11489545
• Molecular Formula: C27H37F2N3O4S
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.25
• IUPAC Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)C)c2)CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C27H37F2N3O4S/c1-18(2)21-6-5-7-22(15-21)27(8-10-32(11-9-27)37(4,35)36)30-17-26(34)25(31-19(3)33)14-20-12-23(28)16-24(29)13-20/h5-7,12-13,15-16,18,25-26,30,34H,8-11,14,17H2,1-4H3,(H,31,33)
• InChIKey: KHWPYZODXDYFHQ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide (CID 11489545) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C(C)C)c2)CCN(S(C)(=O)=O)CC1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide?

The InChIKey is KHWPYZODXDYFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N3O4S/c1-18(2)21-6-5-7-22(15-21)27(8-10-32(11-9-27)37(4,35)36)30-17-26(34)25(31-19(3)33)14-20-12-23(28)16-24(29)13-20/h5-7,12-13,15-16,18,25-26,30,34H,8-11,14,17H2,1-4H3,(H,31,33).

What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide?

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 537.67 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methylsulfonyl-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 11489545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).