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

C32H32F4N2O4 — CID 87887898

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

N-[1-[4-(dimethylcarbamoyl)phenyl]-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (PubChem CID 87887898) has the molecular formula C32H32F4N2O4 and a molecular weight of 584.61 g/mol. Its IUPAC name is N-[1-[4-(dimethylcarbamoyl)phenyl]-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-[4-(dimethylcarbamoyl)phenyl]-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
• PubChem CID: 87887898
• Molecular Formula: C32H32F4N2O4
• Molecular Weight: 584.61 g/mol
• Exact Mass: 584.23
• IUPAC Name: N-[1-[4-(dimethylcarbamoyl)phenyl]-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide
• SMILES: CN(C)C(=O)c1ccc(C(O)C(Cc2cccc(OC(F)(F)C(F)F)c2)NC(=O)c2cccc3c2C=CCCC3)cc1
• InChI: InChI=1S/C32H32F4N2O4/c1-38(2)30(41)23-16-14-22(15-17-23)28(39)27(19-20-8-6-11-24(18-20)42-32(35,36)31(33)34)37-29(40)26-13-7-10-21-9-4-3-5-12-25(21)26/h5-8,10-18,27-28,31,39H,3-4,9,19H2,1-2H3,(H,37,40)
• InChIKey: FAERHKKKDPWGSX-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	6.05
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 N-[1-[4-(dimethylcarbamoyl)phenyl]-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-[4-(dimethylcarbamoyl)phenyl]-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide (CID 87887898) is N-[1-[4-(dimethylcarbamoyl)phenyl]-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-[4-(dimethylcarbamoyl)phenyl]-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-[4-(dimethylcarbamoyl)phenyl]-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]-8,9-dihydro-7H-benzo[7]annulene-4-carboxamide is CN(C)C(=O)c1ccc(C(O)C(Cc2cccc(OC(F)(F)C(F)F)c2)NC(=O)c2cccc3c2C=CCCC3)cc1.

What is the InChIKey of N-[1-[4-(dimethylcarbamoyl)phenyl]-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 FAERHKKKDPWGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N2O4/c1-38(2)30(41)23-16-14-22(15-17-23)28(39)27(19-20-8-6-11-24(18-20)42-32(35,36)31(33)34)37-29(40)26-13-7-10-21-9-4-3-5-12-25(21)26/h5-8,10-18,27-28,31,39H,3-4,9,19H2,1-2H3,(H,37,40).

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

N-[1-[4-(dimethylcarbamoyl)phenyl]-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 584.61 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(dimethylcarbamoyl)phenyl]-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 87887898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).