(1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol

C₅₀H₄₈Cl₂F₆N₁₂O₂ — CID 159027160

About (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol

(1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol (PubChem CID 159027160) has the molecular formula C₅₀H₄₈Cl₂F₆N₁₂O₂ and a molecular weight of 1033.91 g/mol. Its IUPAC name is (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol
• PubChem CID: 159027160
• Molecular Formula: C₅₀H₄₈Cl₂F₆N₁₂O₂
• Molecular Weight: 1033.91 g/mol
• Exact Mass: 1032.33
• IUPAC Name: (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol
• SMILES: C[C@@H]1CN(c2ncc([C@@H](C)O)cc2Cl)CCN1c1nc2c(-c3cccnc3)cc(C(F)(F)F)cc2[nH]1.C[C@H](O)c1cnc(N2CCN(c3nc4c(-c5cccnc5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(Cl)c1
• InChI: InChI=1S/2C25H24ClF3N6O/c2*1-14-13-34(23-20(26)8-17(12-31-23)15(2)36)6-7-35(14)24-32-21-10-18(25(27,28)29)9-19(22(21)33-24)16-4-3-5-30-11-16/h2*3-5,8-12,14-15,36H,6-7,13H2,1-2H3,(H,32,33)/t14-,15+;14-,15-/m11/s1
• InChIKey: JUKOYPTXLDOZDM-ATGSPPIASA-N
• XLogP: 10.92
• TPSA: 162.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.91
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol?

The IUPAC name of (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol (CID 159027160) is (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol.

What is the SMILES notation for (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol?

The canonical SMILES for (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol is C[C@@H]1CN(c2ncc([C@@H](C)O)cc2Cl)CCN1c1nc2c(-c3cccnc3)cc(C(F)(F)F)cc2[nH]1.C[C@H](O)c1cnc(N2CCN(c3nc4c(-c5cccnc5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(Cl)c1.

What is the InChIKey of (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol?

The InChIKey is JUKOYPTXLDOZDM-ATGSPPIASA-N. The full InChI is InChI=1S/2C25H24ClF3N6O/c2*1-14-13-34(23-20(26)8-17(12-31-23)15(2)36)6-7-35(14)24-32-21-10-18(25(27,28)29)9-19(22(21)33-24)16-4-3-5-30-11-16/h2*3-5,8-12,14-15,36H,6-7,13H2,1-2H3,(H,32,33)/t14-,15+;14-,15-/m11/s1.

What are the key properties of (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol?

(1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol has a molecular weight of 1033.91 g/mol, XLogP of 10.92, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol;(1R)-1-[5-chloro-6-[(3R)-3-methyl-4-[4-pyridin-3-yl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 159027160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159027160 — identifiers, structure, computed properties (public domain)

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