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

C25H23ClF3N5O2 — CID 11584400

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

1-[5-chloro-6-[(3R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol (PubChem CID 11584400) has the molecular formula C25H23ClF3N5O2 and a molecular weight of 517.94 g/mol. Its IUPAC name is 1-[5-chloro-6-[(3R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol.

Molecular Properties

• Compound Name: 1-[5-chloro-6-[(3R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol
• PubChem CID: 11584400
• Molecular Formula: C25H23ClF3N5O2
• Molecular Weight: 517.94 g/mol
• Exact Mass: 517.15
• IUPAC Name: 1-[5-chloro-6-[(3R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol
• SMILES: C[C@@H]1CN(c2ncc(C(O)CO)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cccc2[nH]1
• InChI: InChI=1S/C25H23ClF3N5O2/c1-13-11-33(24-17(26)7-15(10-30-24)21(36)12-35)5-6-34(13)25-31-20-4-2-3-16(23(20)32-25)14-8-18(27)22(29)19(28)9-14/h2-4,7-10,13,21,35-36H,5-6,11-12H2,1H3,(H,31,32)/t13-,21?/m1/s1
• InChIKey: IDENOMRHDBZBLK-ILRUXTBWSA-N
• XLogP: 4.44
• TPSA: 88.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.94
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
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 1-[5-chloro-6-[(3R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol?

The IUPAC name of 1-[5-chloro-6-[(3R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol (CID 11584400) is 1-[5-chloro-6-[(3R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol.

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

The canonical SMILES for 1-[5-chloro-6-[(3R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol is C[C@@H]1CN(c2ncc(C(O)CO)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cccc2[nH]1.

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

The InChIKey is IDENOMRHDBZBLK-ILRUXTBWSA-N. The full InChI is InChI=1S/C25H23ClF3N5O2/c1-13-11-33(24-17(26)7-15(10-30-24)21(36)12-35)5-6-34(13)25-31-20-4-2-3-16(23(20)32-25)14-8-18(27)22(29)19(28)9-14/h2-4,7-10,13,21,35-36H,5-6,11-12H2,1H3,(H,31,32)/t13-,21?/m1/s1.

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

1-[5-chloro-6-[(3R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol has a molecular weight of 517.94 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-6-[(3R)-3-methyl-4-[4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 11584400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).