N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide

C32H25F9N2O — CID 143473619

About N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide

N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide (PubChem CID 143473619) has the molecular formula C32H25F9N2O and a molecular weight of 624.55 g/mol. Its IUPAC name is N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide
• PubChem CID: 143473619
• Molecular Formula: C32H25F9N2O
• Molecular Weight: 624.55 g/mol
• Exact Mass: 624.18
• IUPAC Name: N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide
• SMILES: O=C(CCc1c(F)c(F)c(F)c(F)c1F)N[C@](Cc1ccccc1)(C1=N/C=C/CCC\C=C\1)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H25F9N2O/c33-22-16-20(15-21(17-22)32(39,40)41)31(18-19-9-5-4-6-10-19,24-11-7-2-1-3-8-14-42-24)43-25(44)13-12-23-26(34)28(36)30(38)29(37)27(23)35/h4-11,14-17H,1-3,12-13,18H2,(H,43,44)/b11-7+,14-8+,42-24+/t31-/m0/s1
• InChIKey: MPVRTFUGCPUKNQ-PMTTUYIRSA-N
• XLogP: 8.42
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.55
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide?

The IUPAC name of N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide (CID 143473619) is N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide.

What is the SMILES notation for N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide?

The canonical SMILES for N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide is O=C(CCc1c(F)c(F)c(F)c(F)c1F)N[C@](Cc1ccccc1)(C1=N/C=C/CCC\C=C\1)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide?

The InChIKey is MPVRTFUGCPUKNQ-PMTTUYIRSA-N. The full InChI is InChI=1S/C32H25F9N2O/c33-22-16-20(15-21(17-22)32(39,40)41)31(18-19-9-5-4-6-10-19,24-11-7-2-1-3-8-14-42-24)43-25(44)13-12-23-26(34)28(36)30(38)29(37)27(23)35/h4-11,14-17H,1-3,12-13,18H2,(H,43,44)/b11-7+,14-8+,42-24+/t31-/m0/s1.

What are the key properties of N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide?

N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide has a molecular weight of 624.55 g/mol, XLogP of 8.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(2E,7Z)-5,6-dihydro-4H-azonin-9-yl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(2,3,4,5,6-pentafluorophenyl)propanamide is sourced from PubChem (CID 143473619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).