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

C29H34F7N3O2 — CID 87836448

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

N-[(3S,4S)-1-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 87836448) has the molecular formula C29H34F7N3O2 and a molecular weight of 589.60 g/mol. Its IUPAC name is N-[(3S,4S)-1-(1-amino-2-methyl-1-oxopropan-2-yl)-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-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• PubChem CID: 87836448
• Molecular Formula: C29H34F7N3O2
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.25
• IUPAC Name: N-[(3S,4S)-1-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(F)ccc1[C@H]1CN(C(C)(C)C(N)=O)CC[C@@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H34F7N3O2/c1-16-11-20(30)7-8-21(16)22-15-39(27(4,5)24(37)40)10-9-23(22)38(6)25(41)26(2,3)17-12-18(28(31,32)33)14-19(13-17)29(34,35)36/h7-8,11-14,22-23H,9-10,15H2,1-6H3,(H2,37,40)/t22-,23+/m1/s1
• InChIKey: OIZMPWDSBCSYQC-PKTZIBPZSA-N
• XLogP: 6.03
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-(1-amino-2-methyl-1-oxopropan-2-yl)-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-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 87836448) is N-[(3S,4S)-1-(1-amino-2-methyl-1-oxopropan-2-yl)-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-(1-amino-2-methyl-1-oxopropan-2-yl)-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-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1[C@H]1CN(C(C)(C)C(N)=O)CC[C@@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is OIZMPWDSBCSYQC-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H34F7N3O2/c1-16-11-20(30)7-8-21(16)22-15-39(27(4,5)24(37)40)10-9-23(22)38(6)25(41)26(2,3)17-12-18(28(31,32)33)14-19(13-17)29(34,35)36/h7-8,11-14,22-23H,9-10,15H2,1-6H3,(H2,37,40)/t22-,23+/m1/s1.

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

N-[(3S,4S)-1-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 589.60 g/mol, XLogP of 6.03, 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-(1-amino-2-methyl-1-oxopropan-2-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87836448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).