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

C26H22ClF6N5O — CID 11692652

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

(1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol (PubChem CID 11692652) has the molecular formula C26H22ClF6N5O and a molecular weight of 569.94 g/mol. Its IUPAC name is (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol
• PubChem CID: 11692652
• Molecular Formula: C26H22ClF6N5O
• Molecular Weight: 569.94 g/mol
• Exact Mass: 569.14
• IUPAC Name: (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol
• SMILES: C[C@H](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/C26H22ClF6N5O/c1-12-11-37(24-18(27)5-15(10-34-24)13(2)39)3-4-38(12)25-35-21-9-16(26(31,32)33)8-17(23(21)36-25)14-6-19(28)22(30)20(29)7-14/h5-10,12-13,39H,3-4,11H2,1-2H3,(H,35,36)/t12-,13+/m1/s1
• InChIKey: MVTYPGQUVNWNEB-OLZOCXBDSA-N
• XLogP: 6.48
• TPSA: 68.28 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	569.94
LogP ≤ 5	6.48
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 (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol?

The IUPAC name of (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol (CID 11692652) is (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-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-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol?

The canonical SMILES for (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol is C[C@H](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 (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol?

The InChIKey is MVTYPGQUVNWNEB-OLZOCXBDSA-N. The full InChI is InChI=1S/C26H22ClF6N5O/c1-12-11-37(24-18(27)5-15(10-34-24)13(2)39)3-4-38(12)25-35-21-9-16(26(31,32)33)8-17(23(21)36-25)14-6-19(28)22(30)20(29)7-14/h5-10,12-13,39H,3-4,11H2,1-2H3,(H,35,36)/t12-,13+/m1/s1.

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

(1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol has a molecular weight of 569.94 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 11692652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).