2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole

C20H12ClF4N3O — CID 11596972

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(-c3ccc(-c4ncc(C(F)(F)F)cc4Cl)cc3F)[nH]c2c1
InChIInChI=1S/C20H12ClF4N3O/c1-29-12-3-5-16-17(8-12)28-19(27-16)13-4-2-10(6-15(13)22)18-14(21)7-11(9-26-18)20(23,24)25/h2-9H,1H3,(H,27,28)
InChIKeyYIXZMZXPPDUDNQ-UHFFFAOYSA-N
MW421.78 g/mol
LogP6.11
Rot. Bonds3

About 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole (PubChem CID 11596972) has the molecular formula C20H12ClF4N3O and a molecular weight of 421.78 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole
PubChem CID11596972
Molecular FormulaC20H12ClF4N3O
Molecular Weight421.78 g/mol
Exact Mass421.06
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(-c3ccc(-c4ncc(C(F)(F)F)cc4Cl)cc3F)[nH]c2c1
InChIInChI=1S/C20H12ClF4N3O/c1-29-12-3-5-16-17(8-12)28-19(27-16)13-4-2-10(6-15(13)22)18-14(21)7-11(9-26-18)20(23,24)25/h2-9H,1H3,(H,27,28)
InChIKeyYIXZMZXPPDUDNQ-UHFFFAOYSA-N
XLogP6.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.78
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole (CID 11596972) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole is COc1ccc2nc(-c3ccc(-c4ncc(C(F)(F)F)cc4Cl)cc3F)[nH]c2c1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole?
The InChIKey is YIXZMZXPPDUDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N3O/c1-29-12-3-5-16-17(8-12)28-19(27-16)13-4-2-10(6-15(13)22)18-14(21)7-11(9-26-18)20(23,24)25/h2-9H,1H3,(H,27,28).
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole has a molecular weight of 421.78 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorophenyl]-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 11596972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).