N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

C29H30F6N4O3 — CID 87304667

About N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 87304667) has the molecular formula C29H30F6N4O3 and a molecular weight of 596.57 g/mol. Its IUPAC name is N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• PubChem CID: 87304667
• Molecular Formula: C29H30F6N4O3
• Molecular Weight: 596.57 g/mol
• Exact Mass: 596.22
• IUPAC Name: N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• SMILES: CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CC(O)CC2CO)cc1-c1ccccc1N
• InChI: InChI=1S/C29H30F6N4O3/c1-27(2,16-8-17(28(30,31)32)10-18(9-16)29(33,34)35)26(42)38(3)24-13-37-25(39-14-20(41)11-19(39)15-40)12-22(24)21-6-4-5-7-23(21)36/h4-10,12-13,19-20,40-41H,11,14-15,36H2,1-3H3
• InChIKey: LDHZOFNXKDMARB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 102.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The IUPAC name of N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 87304667) is N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

What is the SMILES notation for N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The canonical SMILES for N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(N2CC(O)CC2CO)cc1-c1ccccc1N.

What is the InChIKey of N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The InChIKey is LDHZOFNXKDMARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N4O3/c1-27(2,16-8-17(28(30,31)32)10-18(9-16)29(33,34)35)26(42)38(3)24-13-37-25(39-14-20(41)11-19(39)15-40)12-22(24)21-6-4-5-7-23(21)36/h4-10,12-13,19-20,40-41H,11,14-15,36H2,1-3H3.

What are the key properties of N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 596.57 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-aminophenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87304667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).