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

C28H21F6NO3 — CID 57454670

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

4-fluoro-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide (PubChem CID 57454670) has the molecular formula C28H21F6NO3 and a molecular weight of 533.47 g/mol. Its IUPAC name is 4-fluoro-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide
• PubChem CID: 57454670
• Molecular Formula: C28H21F6NO3
• Molecular Weight: 533.47 g/mol
• Exact Mass: 533.14
• IUPAC Name: 4-fluoro-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide
• SMILES: O=C(N[C@H](Cc1cccc(OC(F)(F)C(F)F)c1)[C@H](O)c1ccc(F)cc1)c1ccc(F)c2ccccc12
• InChI: InChI=1S/C28H21F6NO3/c29-18-10-8-17(9-11-18)25(36)24(15-16-4-3-5-19(14-16)38-28(33,34)27(31)32)35-26(37)22-12-13-23(30)21-7-2-1-6-20(21)22/h1-14,24-25,27,36H,15H2,(H,35,37)/t24-,25-/m1/s1
• InChIKey: CEWBYGOMRWKEDD-JWQCQUIFSA-N
• XLogP: 6.43
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide (CID 57454670) is 4-fluoro-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide.

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

The canonical SMILES for 4-fluoro-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide is O=C(N[C@H](Cc1cccc(OC(F)(F)C(F)F)c1)[C@H](O)c1ccc(F)cc1)c1ccc(F)c2ccccc12.

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

The InChIKey is CEWBYGOMRWKEDD-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H21F6NO3/c29-18-10-8-17(9-11-18)25(36)24(15-16-4-3-5-19(14-16)38-28(33,34)27(31)32)35-26(37)22-12-13-23(30)21-7-2-1-6-20(21)22/h1-14,24-25,27,36H,15H2,(H,35,37)/t24-,25-/m1/s1.

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

4-fluoro-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide has a molecular weight of 533.47 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 57454670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).