N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide

C27H26F4N4O4 — CID 123556632

About N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide

N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide (PubChem CID 123556632) has the molecular formula C27H26F4N4O4 and a molecular weight of 546.52 g/mol. Its IUPAC name is N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide.

Molecular Properties

• Compound Name: N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide
• PubChem CID: 123556632
• Molecular Formula: C27H26F4N4O4
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.19
• IUPAC Name: N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide
• SMILES: CC(C(=O)Nc1cc(NC(O)c2ccc(-c3cccc(F)c3)nc2)ccc1OC(F)(F)F)N1CC2CC1CO2
• InChI: InChI=1S/C27H26F4N4O4/c1-15(35-13-21-11-20(35)14-38-21)25(36)34-23-10-19(6-8-24(23)39-27(29,30)31)33-26(37)17-5-7-22(32-12-17)16-3-2-4-18(28)9-16/h2-10,12,15,20-21,26,33,37H,11,13-14H2,1H3,(H,34,36)
• InChIKey: AHCOBDLLNZSDMZ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 95.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide?

The IUPAC name of N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide (CID 123556632) is N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide.

What is the SMILES notation for N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide?

The canonical SMILES for N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide is CC(C(=O)Nc1cc(NC(O)c2ccc(-c3cccc(F)c3)nc2)ccc1OC(F)(F)F)N1CC2CC1CO2.

What is the InChIKey of N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide?

The InChIKey is AHCOBDLLNZSDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O4/c1-15(35-13-21-11-20(35)14-38-21)25(36)34-23-10-19(6-8-24(23)39-27(29,30)31)33-26(37)17-5-7-22(32-12-17)16-3-2-4-18(28)9-16/h2-10,12,15,20-21,26,33,37H,11,13-14H2,1H3,(H,34,36).

What are the key properties of N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide?

N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide has a molecular weight of 546.52 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide is sourced from PubChem (CID 123556632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).