N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine

C24H22ClF3N4O2 — CID 11237194

IUPACN-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCOc1ccc(Nc2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)c(Oc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C24H22ClF3N4O2/c1-23(2,3)14-7-5-6-8-18(14)34-21-16(9-10-19(31-21)33-4)29-22-30-17-12-13(24(26,27)28)11-15(25)20(17)32-22/h5-12H,1-4H3,(H2,29,30,32)
InChIKeyRRJZSGQVXFLHBU-UHFFFAOYSA-N
MW490.91 g/mol
LogP7.47
Rot. Bonds5

About N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine

N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 11237194) has the molecular formula C24H22ClF3N4O2 and a molecular weight of 490.91 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID11237194
Molecular FormulaC24H22ClF3N4O2
Molecular Weight490.91 g/mol
Exact Mass490.14
IUPAC NameN-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCOc1ccc(Nc2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)c(Oc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C24H22ClF3N4O2/c1-23(2,3)14-7-5-6-8-18(14)34-21-16(9-10-19(31-21)33-4)29-22-30-17-12-13(24(26,27)28)11-15(25)20(17)32-22/h5-12H,1-4H3,(H2,29,30,32)
InChIKeyRRJZSGQVXFLHBU-UHFFFAOYSA-N
XLogP7.47
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 11237194) is N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine is COc1ccc(Nc2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)c(Oc2ccccc2C(C)(C)C)n1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is RRJZSGQVXFLHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O2/c1-23(2,3)14-7-5-6-8-18(14)34-21-16(9-10-19(31-21)33-4)29-22-30-17-12-13(24(26,27)28)11-15(25)20(17)32-22/h5-12H,1-4H3,(H2,29,30,32).
What are the key properties of N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 490.91 g/mol, XLogP of 7.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)-6-methoxy-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 11237194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).