methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate

C26H20ClF6N5O2 — CID 11519896

About methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate

methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11519896) has the molecular formula C26H20ClF6N5O2 and a molecular weight of 583.92 g/mol. Its IUPAC name is methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 11519896
• Molecular Formula: C26H20ClF6N5O2
• Molecular Weight: 583.92 g/mol
• Exact Mass: 583.12
• IUPAC Name: methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(N2CCN(c3nc4c(-c5cc(F)c(F)c(F)c5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(Cl)c1
• InChI: InChI=1S/C26H20ClF6N5O2/c1-12-11-37(23-17(27)5-14(10-34-23)24(39)40-2)3-4-38(12)25-35-20-9-15(26(31,32)33)8-16(22(20)36-25)13-6-18(28)21(30)19(29)7-13/h5-10,12H,3-4,11H2,1-2H3,(H,35,36)/t12-/m1/s1
• InChIKey: KDNSEVMHCTWZMI-GFCCVEGCSA-N
• XLogP: 6.22
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.92
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 11519896) is methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N2CCN(c3nc4c(-c5cc(F)c(F)c(F)c5)cc(C(F)(F)F)cc4[nH]3)[C@H](C)C2)c(Cl)c1.

What is the InChIKey of methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is KDNSEVMHCTWZMI-GFCCVEGCSA-N. The full InChI is InChI=1S/C26H20ClF6N5O2/c1-12-11-37(23-17(27)5-14(10-34-23)24(39)40-2)3-4-38(12)25-35-20-9-15(26(31,32)33)8-16(22(20)36-25)13-6-18(28)21(30)19(29)7-13/h5-10,12H,3-4,11H2,1-2H3,(H,35,36)/t12-/m1/s1.

What are the key properties of methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate?

methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 583.92 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11519896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).