4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide

C33H25F5N2O3 — CID 22261634

About 4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide

4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide (PubChem CID 22261634) has the molecular formula C33H25F5N2O3 and a molecular weight of 592.56 g/mol. Its IUPAC name is 4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide
• PubChem CID: 22261634
• Molecular Formula: C33H25F5N2O3
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.18
• IUPAC Name: 4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide
• SMILES: O=C(NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1ccc(-c2ccccc2)nc1)c1ccc(F)c2ccccc12
• InChI: InChI=1S/C33H25F5N2O3/c34-27-15-14-26(24-11-4-5-12-25(24)27)31(42)40-29(18-20-7-6-10-23(17-20)43-33(37,38)32(35)36)30(41)22-13-16-28(39-19-22)21-8-2-1-3-9-21/h1-17,19,29-30,32,41H,18H2,(H,40,42)
• InChIKey: HNDMNKHODSGWOE-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide?

The IUPAC name of 4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide (CID 22261634) is 4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide.

What is the SMILES notation for 4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide?

The canonical SMILES for 4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide is O=C(NC(Cc1cccc(OC(F)(F)C(F)F)c1)C(O)c1ccc(-c2ccccc2)nc1)c1ccc(F)c2ccccc12.

What is the InChIKey of 4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide?

The InChIKey is HNDMNKHODSGWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F5N2O3/c34-27-15-14-26(24-11-4-5-12-25(24)27)31(42)40-29(18-20-7-6-10-23(17-20)43-33(37,38)32(35)36)30(41)22-13-16-28(39-19-22)21-8-2-1-3-9-21/h1-17,19,29-30,32,41H,18H2,(H,40,42).

What are the key properties of 4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide?

4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide has a molecular weight of 592.56 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[1-hydroxy-1-(6-phenyl-3-pyridinyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 22261634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).