N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C54H48F6N8O6 — CID 142233878

About N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 142233878) has the molecular formula C54H48F6N8O6 and a molecular weight of 1019.02 g/mol. Its IUPAC name is N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 142233878
• Molecular Formula: C54H48F6N8O6
• Molecular Weight: 1019.02 g/mol
• Exact Mass: 1018.36
• IUPAC Name: N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1nc2ccc(N3CC[C@@H](O)C3)cc2n1-c1ccc(CC(O)c2cc(N3CC[C@H](O)C3)cc3c2nc(NC(=O)c2cccc(C(F)(F)F)c2)n3-c2ccc(CCO)cc2)cc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C54H48F6N8O6/c55-53(56,57)35-5-1-3-33(24-35)49(73)63-51-61-44-16-15-39(65-20-17-41(70)29-65)27-45(44)67(51)37-13-9-32(10-14-37)23-47(72)43-26-40(66-21-18-42(71)30-66)28-46-48(43)62-52(68(46)38-11-7-31(8-12-38)19-22-69)64-50(74)34-4-2-6-36(25-34)54(58,59)60/h1-16,24-28,41-42,47,69-72H,17-23,29-30H2,(H,61,63,73)(H,62,64,74)/t41-,42+,47?/m1/s1
• InChIKey: IRNYOSRGASTUTJ-TVWOPWKASA-N
• XLogP: 8.86
• TPSA: 181.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1019.02
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 142233878) is N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2ccc(N3CC[C@@H](O)C3)cc2n1-c1ccc(CC(O)c2cc(N3CC[C@H](O)C3)cc3c2nc(NC(=O)c2cccc(C(F)(F)F)c2)n3-c2ccc(CCO)cc2)cc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is IRNYOSRGASTUTJ-TVWOPWKASA-N. The full InChI is InChI=1S/C54H48F6N8O6/c55-53(56,57)35-5-1-3-33(24-35)49(73)63-51-61-44-16-15-39(65-20-17-41(70)29-65)27-45(44)67(51)37-13-9-32(10-14-37)23-47(72)43-26-40(66-21-18-42(71)30-66)28-46-48(43)62-52(68(46)38-11-7-31(8-12-38)19-22-69)64-50(74)34-4-2-6-36(25-34)54(58,59)60/h1-16,24-28,41-42,47,69-72H,17-23,29-30H2,(H,61,63,73)(H,62,64,74)/t41-,42+,47?/m1/s1.

What are the key properties of N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 1019.02 g/mol, XLogP of 8.86, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-hydroxy-2-[1-[4-(2-hydroxyethyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-4-yl]ethyl]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 142233878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).