1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide

C49H60F3N5O7S2 — CID 123818036

About 1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide (PubChem CID 123818036) has the molecular formula C49H60F3N5O7S2 and a molecular weight of 952.17 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide
• PubChem CID: 123818036
• Molecular Formula: C49H60F3N5O7S2
• Molecular Weight: 952.17 g/mol
• Exact Mass: 951.39
• IUPAC Name: 1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide
• SMILES: C=CC1CC1(NC(=O)C1CC(OC2=CC(c3nc(C(C)C)cs3)=C(C)CCc3c2ccc(OC)c3C)CN1C(=O)C(Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C49H60F3N5O7S2/c1-11-30-24-48(30,45(60)56-66(61,62)47(9)19-20-47)55-42(58)38-22-33(25-57(38)44(59)41(46(6,7)8)53-32-14-12-13-31(21-32)49(50,51)52)64-40-23-36(43-54-37(26-65-43)27(2)3)28(4)15-16-34-29(5)39(63-10)18-17-35(34)40/h11-14,17-18,21,23,26-27,30,33,38,41,53H,1,15-16,19-20,22,24-25H2,2-10H3,(H,55,58)(H,56,60)
• InChIKey: KLNKTVQFEBQAAQ-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.17
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide (CID 123818036) is 1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide is C=CC1CC1(NC(=O)C1CC(OC2=CC(c3nc(C(C)C)cs3)=C(C)CCc3c2ccc(OC)c3C)CN1C(=O)C(Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of 1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide?

The InChIKey is KLNKTVQFEBQAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60F3N5O7S2/c1-11-30-24-48(30,45(60)56-66(61,62)47(9)19-20-47)55-42(58)38-22-33(25-57(38)44(59)41(46(6,7)8)53-32-14-12-13-31(21-32)49(50,51)52)64-40-23-36(43-54-37(26-65-43)27(2)3)28(4)15-16-34-29(5)39(63-10)18-17-35(34)40/h11-14,17-18,21,23,26-27,30,33,38,41,53H,1,15-16,19-20,22,24-25H2,2-10H3,(H,55,58)(H,56,60).

What are the key properties of 1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide?

1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide has a molecular weight of 952.17 g/mol, XLogP of 8.94, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[[2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-9,10-dihydrobenzo[8]annulen-5-yl]oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123818036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).