N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide

C30H41F3N4O2 — CID 89176381

About N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide

N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide (PubChem CID 89176381) has the molecular formula C30H41F3N4O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide
• PubChem CID: 89176381
• Molecular Formula: C30H41F3N4O2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.32
• IUPAC Name: N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide
• SMILES: Nc1ccc(NC(=O)C(O)(Cc2cccc(CNCCN3CCCCC3)c2)C2CCCCC2)cc1C(F)(F)F
• InChI: InChI=1S/C30H41F3N4O2/c31-30(32,33)26-19-25(12-13-27(26)34)36-28(38)29(39,24-10-3-1-4-11-24)20-22-8-7-9-23(18-22)21-35-14-17-37-15-5-2-6-16-37/h7-9,12-13,18-19,24,35,39H,1-6,10-11,14-17,20-21,34H2,(H,36,38)
• InChIKey: RPQNYVOHPFETCC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 90.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide?

The IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide (CID 89176381) is N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide.

What is the SMILES notation for N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide?

The canonical SMILES for N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide is Nc1ccc(NC(=O)C(O)(Cc2cccc(CNCCN3CCCCC3)c2)C2CCCCC2)cc1C(F)(F)F.

What is the InChIKey of N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide?

The InChIKey is RPQNYVOHPFETCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N4O2/c31-30(32,33)26-19-25(12-13-27(26)34)36-28(38)29(39,24-10-3-1-4-11-24)20-22-8-7-9-23(18-22)21-35-14-17-37-15-5-2-6-16-37/h7-9,12-13,18-19,24,35,39H,1-6,10-11,14-17,20-21,34H2,(H,36,38).

What are the key properties of N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide?

N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide has a molecular weight of 546.68 g/mol, XLogP of 5.36, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3-(trifluoromethyl)phenyl]-2-cyclohexyl-2-hydroxy-3-[3-[(2-piperidin-1-ylethylamino)methyl]phenyl]propanamide is sourced from PubChem (CID 89176381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).