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

C25H18ClF6N5O2 — CID 11649876

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

5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 11649876) has the molecular formula C25H18ClF6N5O2 and a molecular weight of 569.89 g/mol. Its IUPAC name is 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 11649876
• Molecular Formula: C25H18ClF6N5O2
• Molecular Weight: 569.89 g/mol
• Exact Mass: 569.11
• IUPAC Name: 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylic acid
• SMILES: C[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
• InChI: InChI=1S/C25H18ClF6N5O2/c1-11-10-36(22-16(26)4-13(9-33-22)23(38)39)2-3-37(11)24-34-19-8-14(25(30,31)32)7-15(21(19)35-24)12-5-17(27)20(29)18(28)6-12/h4-9,11H,2-3,10H2,1H3,(H,34,35)(H,38,39)/t11-/m1/s1
• InChIKey: MUXHRGJGWXXYBF-LLVKDONJSA-N
• XLogP: 6.13
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.89
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 11649876) is 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylic acid is C[C@@H]1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1.

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

The InChIKey is MUXHRGJGWXXYBF-LLVKDONJSA-N. The full InChI is InChI=1S/C25H18ClF6N5O2/c1-11-10-36(22-16(26)4-13(9-33-22)23(38)39)2-3-37(11)24-34-19-8-14(25(30,31)32)7-15(21(19)35-24)12-5-17(27)20(29)18(28)6-12/h4-9,11H,2-3,10H2,1H3,(H,34,35)(H,38,39)/t11-/m1/s1.

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

5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 569.89 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11649876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).