N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

C29H32F7N3O3 — CID 11512759

About N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 11512759) has the molecular formula C29H32F7N3O3 and a molecular weight of 603.58 g/mol. Its IUPAC name is N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• PubChem CID: 11512759
• Molecular Formula: C29H32F7N3O3
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.23
• IUPAC Name: N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• SMILES: CC(=O)NCC(=O)N1CC[C@H](N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
• InChI: InChI=1S/C29H32F7N3O3/c1-16-10-21(30)6-7-22(16)23-15-39(25(41)14-37-17(2)40)9-8-24(23)38(5)26(42)27(3,4)18-11-19(28(31,32)33)13-20(12-18)29(34,35)36/h6-7,10-13,23-24H,8-9,14-15H2,1-5H3,(H,37,40)/t23-,24+/m1/s1
• InChIKey: LIIBLOMWGTYPKK-RPWUZVMVSA-N
• XLogP: 5.43
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The IUPAC name of N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 11512759) is N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

What is the SMILES notation for N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The canonical SMILES for N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is CC(=O)NCC(=O)N1CC[C@H](N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1.

What is the InChIKey of N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The InChIKey is LIIBLOMWGTYPKK-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H32F7N3O3/c1-16-10-21(30)6-7-22(16)23-15-39(25(41)14-37-17(2)40)9-8-24(23)38(5)26(42)27(3,4)18-11-19(28(31,32)33)13-20(12-18)29(34,35)36/h6-7,10-13,23-24H,8-9,14-15H2,1-5H3,(H,37,40)/t23-,24+/m1/s1.

What are the key properties of N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 603.58 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11512759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).