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

C33H25F5N2O4 — CID 22261817

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

4-fluoro-N-[1-hydroxy-1-(4-pyridin-2-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide (PubChem CID 22261817) has the molecular formula C33H25F5N2O4 and a molecular weight of 608.56 g/mol. Its IUPAC name is 4-fluoro-N-[1-hydroxy-1-(4-pyridin-2-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[1-hydroxy-1-(4-pyridin-2-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide
• PubChem CID: 22261817
• Molecular Formula: C33H25F5N2O4
• Molecular Weight: 608.56 g/mol
• Exact Mass: 608.17
• IUPAC Name: 4-fluoro-N-[1-hydroxy-1-(4-pyridin-2-yloxyphenyl)-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(Oc2ccccn2)cc1)c1ccc(F)c2ccccc12
• InChI: InChI=1S/C33H25F5N2O4/c34-27-16-15-26(24-8-1-2-9-25(24)27)31(42)40-28(19-20-6-5-7-23(18-20)44-33(37,38)32(35)36)30(41)21-11-13-22(14-12-21)43-29-10-3-4-17-39-29/h1-18,28,30,32,41H,19H2,(H,40,42)
• InChIKey: BNGXPIGSFJXCDJ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-pyridin-2-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide?

The IUPAC name of 4-fluoro-N-[1-hydroxy-1-(4-pyridin-2-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide (CID 22261817) is 4-fluoro-N-[1-hydroxy-1-(4-pyridin-2-yloxyphenyl)-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-(4-pyridin-2-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide?

The canonical SMILES for 4-fluoro-N-[1-hydroxy-1-(4-pyridin-2-yloxyphenyl)-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(Oc2ccccn2)cc1)c1ccc(F)c2ccccc12.

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

The InChIKey is BNGXPIGSFJXCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F5N2O4/c34-27-16-15-26(24-8-1-2-9-25(24)27)31(42)40-28(19-20-6-5-7-23(18-20)44-33(37,38)32(35)36)30(41)21-11-13-22(14-12-21)43-29-10-3-4-17-39-29/h1-18,28,30,32,41H,19H2,(H,40,42).

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

4-fluoro-N-[1-hydroxy-1-(4-pyridin-2-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide has a molecular weight of 608.56 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[1-hydroxy-1-(4-pyridin-2-yloxyphenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 22261817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).