4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide

C30H19F10NO3 — CID 74065243

About 4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide

4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide (PubChem CID 74065243) has the molecular formula C30H19F10NO3 and a molecular weight of 631.47 g/mol. Its IUPAC name is 4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 74065243
• Molecular Formula: C30H19F10NO3
• Molecular Weight: 631.47 g/mol
• Exact Mass: 631.12
• IUPAC Name: 4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(NC(Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(O)c1)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C30H19F10NO3/c31-20-11-19(12-21(14-20)44-30(39,40)27(34)35)28(15-16-4-2-1-3-5-16,18-7-9-24(33)25(42)13-18)41-26(43)17-6-8-23(32)22(10-17)29(36,37)38/h1-14,27,42H,15H2,(H,41,43)
• InChIKey: DOJNBMCDNHUHFG-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.47
LogP ≤ 5	7.98
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-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide (CID 74065243) is 4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide is O=C(NC(Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(O)c1)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is DOJNBMCDNHUHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F10NO3/c31-20-11-19(12-21(14-20)44-30(39,40)27(34)35)28(15-16-4-2-1-3-5-16,18-7-9-24(33)25(42)13-18)41-26(43)17-6-8-23(32)22(10-17)29(36,37)38/h1-14,27,42H,15H2,(H,41,43).

What are the key properties of 4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide?

4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 631.47 g/mol, XLogP of 7.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[1-(4-fluoro-3-hydroxyphenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 74065243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).