N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

C28H25F5N2O3 — CID 11955402

About N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide

N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (PubChem CID 11955402) has the molecular formula C28H25F5N2O3 and a molecular weight of 532.51 g/mol. Its IUPAC name is N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
• PubChem CID: 11955402
• Molecular Formula: C28H25F5N2O3
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.18
• IUPAC Name: N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
• SMILES: O=C(NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1ccnc(F)c1)c1cccc2c1C=CCCC2
• InChI: InChI=1S/C28H25F5N2O3/c29-24-16-19(12-13-34-24)25(36)23(15-17-6-4-9-20(14-17)38-28(32,33)27(30)31)35-26(37)22-11-5-8-18-7-2-1-3-10-21(18)22/h3-6,8-14,16,23,25,27,36H,1-2,7,15H2,(H,35,37)
• InChIKey: ZXLFCMYJYAIUJH-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?

The IUPAC name of N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (CID 11955402) is N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide.

What is the SMILES notation for N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?

The canonical SMILES for N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is O=C(NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1ccnc(F)c1)c1cccc2c1C=CCCC2.

What is the InChIKey of N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?

The InChIKey is ZXLFCMYJYAIUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N2O3/c29-24-16-19(12-13-34-24)25(36)23(15-17-6-4-9-20(14-17)38-28(32,33)27(30)31)35-26(37)22-11-5-8-18-7-2-1-3-10-21(18)22/h3-6,8-14,16,23,25,27,36H,1-2,7,15H2,(H,35,37).

What are the key properties of N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide?

N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide has a molecular weight of 532.51 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-fluoro-4-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is sourced from PubChem (CID 11955402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).