N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride

C27H37ClF2N2O2 — CID 68539302

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride (PubChem CID 68539302) has the molecular formula C27H37ClF2N2O2 and a molecular weight of 495.05 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
• PubChem CID: 68539302
• Molecular Formula: C27H37ClF2N2O2
• Molecular Weight: 495.05 g/mol
• Exact Mass: 494.25
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
• SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1(c2cccc(C(C)C)c2)CCCCC1.Cl
• InChI: InChI=1S/C27H36F2N2O2.ClH/c1-18(2)21-8-7-9-22(15-21)27(10-5-4-6-11-27)30-17-26(33)25(31-19(3)32)14-20-12-23(28)16-24(29)13-20;/h7-9,12-13,15-16,18,25-26,30,33H,4-6,10-11,14,17H2,1-3H3,(H,31,32);1H/t25-,26-;/m0./s1
• InChIKey: HPXKQQUKAFFKAC-CCQIZPNASA-N
• XLogP: 5.37
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.05
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride (CID 68539302) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride.

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

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1(c2cccc(C(C)C)c2)CCCCC1.Cl.

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

The InChIKey is HPXKQQUKAFFKAC-CCQIZPNASA-N. The full InChI is InChI=1S/C27H36F2N2O2.ClH/c1-18(2)21-8-7-9-22(15-21)27(10-5-4-6-11-27)30-17-26(33)25(31-19(3)32)14-20-12-23(28)16-24(29)13-20;/h7-9,12-13,15-16,18,25-26,30,33H,4-6,10-11,14,17H2,1-3H3,(H,31,32);1H/t25-,26-;/m0./s1.

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride has a molecular weight of 495.05 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 68539302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).