6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole

C22H25ClFN3 — CID 134285169

IUPAC6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole
SMILESCc1c(C2CCC(CCCc3nc4ccc(Cl)cc4[nH]3)CC2)ccnc1F
InChIInChI=1S/C22H25ClFN3/c1-14-18(11-12-25-22(14)24)16-7-5-15(6-8-16)3-2-4-21-26-19-10-9-17(23)13-20(19)27-21/h9-13,15-16H,2-8H2,1H3,(H,26,27)
InChIKeyQSYJUPFMYSCNEQ-UHFFFAOYSA-N
MW385.91 g/mol
LogP6.36
Rot. Bonds5

About 6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole

6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole (PubChem CID 134285169) has the molecular formula C22H25ClFN3 and a molecular weight of 385.91 g/mol. Its IUPAC name is 6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole
PubChem CID134285169
Molecular FormulaC22H25ClFN3
Molecular Weight385.91 g/mol
Exact Mass385.17
IUPAC Name6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole
SMILESCc1c(C2CCC(CCCc3nc4ccc(Cl)cc4[nH]3)CC2)ccnc1F
InChIInChI=1S/C22H25ClFN3/c1-14-18(11-12-25-22(14)24)16-7-5-15(6-8-16)3-2-4-21-26-19-10-9-17(23)13-20(19)27-21/h9-13,15-16H,2-8H2,1H3,(H,26,27)
InChIKeyQSYJUPFMYSCNEQ-UHFFFAOYSA-N
XLogP6.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.91
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole (CID 134285169) is 6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole is Cc1c(C2CCC(CCCc3nc4ccc(Cl)cc4[nH]3)CC2)ccnc1F.
What is the InChIKey of 6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole?
The InChIKey is QSYJUPFMYSCNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3/c1-14-18(11-12-25-22(14)24)16-7-5-15(6-8-16)3-2-4-21-26-19-10-9-17(23)13-20(19)27-21/h9-13,15-16H,2-8H2,1H3,(H,26,27).
What are the key properties of 6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole?
6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole has a molecular weight of 385.91 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole is sourced from PubChem (CID 134285169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).