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

C25H20ClF6N5O — CID 11692522

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

[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 11692522) has the molecular formula C25H20ClF6N5O and a molecular weight of 555.91 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]-3-pyridinyl]methanol.

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]-3-pyridinyl]methanol
• PubChem CID: 11692522
• Molecular Formula: C25H20ClF6N5O
• Molecular Weight: 555.91 g/mol
• Exact Mass: 555.13
• IUPAC Name: [5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol
• SMILES: C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
• InChI: InChI=1S/C25H20ClF6N5O/c1-12-10-36(23-17(26)4-13(11-38)9-33-23)2-3-37(12)24-34-20-8-15(25(30,31)32)7-16(22(20)35-24)14-5-18(27)21(29)19(28)6-14/h4-9,12,38H,2-3,10-11H2,1H3,(H,34,35)/t12-/m1/s1
• InChIKey: RQFRSSCOABPLCM-GFCCVEGCSA-N
• XLogP: 5.92
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.91
LogP ≤ 5	5.92
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]-3-pyridinyl]methanol?

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]-3-pyridinyl]methanol (CID 11692522) is [5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol.

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]-3-pyridinyl]methanol?

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]-3-pyridinyl]methanol is C[C@@H]1CN(c2ncc(CO)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]-3-pyridinyl]methanol?

The InChIKey is RQFRSSCOABPLCM-GFCCVEGCSA-N. The full InChI is InChI=1S/C25H20ClF6N5O/c1-12-10-36(23-17(26)4-13(11-38)9-33-23)2-3-37(12)24-34-20-8-15(25(30,31)32)7-16(22(20)35-24)14-5-18(27)21(29)19(28)6-14/h4-9,12,38H,2-3,10-11H2,1H3,(H,34,35)/t12-/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]-3-pyridinyl]methanol?

[5-chloro-6-[(3R)-3-methyl-4-[6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 555.91 g/mol, XLogP of 5.92, 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]-3-pyridinyl]methanol is sourced from PubChem (CID 11692522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).