[2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C49H54F6N6O2 — CID 91501901

About [2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

[2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 91501901) has the molecular formula C49H54F6N6O2 and a molecular weight of 873.00 g/mol. Its IUPAC name is [2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

• Compound Name: [2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
• PubChem CID: 91501901
• Molecular Formula: C49H54F6N6O2
• Molecular Weight: 873.00 g/mol
• Exact Mass: 872.42
• IUPAC Name: [2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
• SMILES: CC(C)(C)c1ccc(N2C(c3ccc4c(c3)CCCC(C3CCCN3C(=O)C3(C(F)(F)F)CC3)=N4)CCC2c2ccc3nc(C4CCCN4C(=O)C4(C(F)(F)F)CC4)[nH]c3c2)cc1
• InChI: InChI=1S/C49H54F6N6O2/c1-45(2,3)32-13-15-33(16-14-32)61-38(30-11-17-34-29(27-30)7-4-8-36(56-34)40-9-5-25-59(40)43(62)46(21-22-46)48(50,51)52)19-20-39(61)31-12-18-35-37(28-31)58-42(57-35)41-10-6-26-60(41)44(63)47(23-24-47)49(53,54)55/h11-18,27-28,38-41H,4-10,19-26H2,1-3H3,(H,57,58)
• InChIKey: KARDRFRWAPQSGS-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 84.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.00
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

The IUPAC name of [2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 91501901) is [2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

What is the SMILES notation for [2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

The canonical SMILES for [2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is CC(C)(C)c1ccc(N2C(c3ccc4c(c3)CCCC(C3CCCN3C(=O)C3(C(F)(F)F)CC3)=N4)CCC2c2ccc3nc(C4CCCN4C(=O)C4(C(F)(F)F)CC4)[nH]c3c2)cc1.

What is the InChIKey of [2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

The InChIKey is KARDRFRWAPQSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54F6N6O2/c1-45(2,3)32-13-15-33(16-14-32)61-38(30-11-17-34-29(27-30)7-4-8-36(56-34)40-9-5-25-59(40)43(62)46(21-22-46)48(50,51)52)19-20-39(61)31-12-18-35-37(28-31)58-42(57-35)41-10-6-26-60(41)44(63)47(23-24-47)49(53,54)55/h11-18,27-28,38-41H,4-10,19-26H2,1-3H3,(H,57,58).

What are the key properties of [2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?

[2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 873.00 g/mol, XLogP of 11.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-[1-(4-tert-butylphenyl)-5-[2-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-2-yl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 91501901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).