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

C22H25ClFN3 — CID 134285170

IUPAC6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole
SMILESCCC(c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(F)c2C)CC1
InChIInChI=1S/C22H25ClFN3/c1-3-17(22-26-19-9-8-16(23)12-20(19)27-22)14-4-6-15(7-5-14)18-10-11-25-21(24)13(18)2/h8-12,14-15,17H,3-7H2,1-2H3,(H,26,27)
InChIKeyPRQRWPXVDSTZLA-UHFFFAOYSA-N
MW385.91 g/mol
LogP6.53
Rot. Bonds4

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

6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole (PubChem CID 134285170) has the molecular formula C22H25ClFN3 and a molecular weight of 385.91 g/mol. Its IUPAC name is 6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole
PubChem CID134285170
Molecular FormulaC22H25ClFN3
Molecular Weight385.91 g/mol
Exact Mass385.17
IUPAC Name6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole
SMILESCCC(c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(F)c2C)CC1
InChIInChI=1S/C22H25ClFN3/c1-3-17(22-26-19-9-8-16(23)12-20(19)27-22)14-4-6-15(7-5-14)18-10-11-25-21(24)13(18)2/h8-12,14-15,17H,3-7H2,1-2H3,(H,26,27)
InChIKeyPRQRWPXVDSTZLA-UHFFFAOYSA-N
XLogP6.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.91
LogP ≤ 56.53
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-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole (CID 134285170) is 6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole is CCC(c1nc2ccc(Cl)cc2[nH]1)C1CCC(c2ccnc(F)c2C)CC1.
What is the InChIKey of 6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole?
The InChIKey is PRQRWPXVDSTZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3/c1-3-17(22-26-19-9-8-16(23)12-20(19)27-22)14-4-6-15(7-5-14)18-10-11-25-21(24)13(18)2/h8-12,14-15,17H,3-7H2,1-2H3,(H,26,27).
What are the key properties of 6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole?
6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole has a molecular weight of 385.91 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propyl]-1H-benzimidazole is sourced from PubChem (CID 134285170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).