N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide

C24H17F9N2O2 — CID 143472922

About N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 143472922) has the molecular formula C24H17F9N2O2 and a molecular weight of 536.39 g/mol. Its IUPAC name is N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 143472922
• Molecular Formula: C24H17F9N2O2
• Molecular Weight: 536.39 g/mol
• Exact Mass: 536.11
• IUPAC Name: N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: NCc1ccc([C@@H](NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1
• InChI: InChI=1S/C24H17F9N2O2/c25-16-7-15(8-17(10-16)37-24(32,33)22(27)28)20(13-3-1-12(11-34)2-4-13)35-21(36)14-5-6-19(26)18(9-14)23(29,30)31/h1-10,20,22H,11,34H2,(H,35,36)/t20-/m1/s1
• InChIKey: TZTCSRRAFQNHSC-HXUWFJFHSA-N
• XLogP: 6.20
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.39
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 143472922) is N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide is NCc1ccc([C@@H](NC(=O)c2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1.

What is the InChIKey of N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is TZTCSRRAFQNHSC-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H17F9N2O2/c25-16-7-15(8-17(10-16)37-24(32,33)22(27)28)20(13-3-1-12(11-34)2-4-13)35-21(36)14-5-6-19(26)18(9-14)23(29,30)31/h1-10,20,22H,11,34H2,(H,35,36)/t20-/m1/s1.

What are the key properties of N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide?

N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 536.39 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 143472922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).