1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine

C23H24F3N5O — CID 66679933

IUPAC1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine
SMILESCCn1c(CCC(F)(F)F)nc2c(Nc3ccc(-n4cnc(C)c4)c(OC)c3)cccc21
InChIInChI=1S/C23H24F3N5O/c1-4-31-19-7-5-6-17(22(19)29-21(31)10-11-23(24,25)26)28-16-8-9-18(20(12-16)32-3)30-13-15(2)27-14-30/h5-9,12-14,28H,4,10-11H2,1-3H3
InChIKeyAHSIOKLWYYDJFF-UHFFFAOYSA-N
MW443.47 g/mol
LogP5.80
Rot. Bonds7

About 1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine

1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine (PubChem CID 66679933) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine.

Molecular Properties

Compound Name1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine
PubChem CID66679933
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine
SMILESCCn1c(CCC(F)(F)F)nc2c(Nc3ccc(-n4cnc(C)c4)c(OC)c3)cccc21
InChIInChI=1S/C23H24F3N5O/c1-4-31-19-7-5-6-17(22(19)29-21(31)10-11-23(24,25)26)28-16-8-9-18(20(12-16)32-3)30-13-15(2)27-14-30/h5-9,12-14,28H,4,10-11H2,1-3H3
InChIKeyAHSIOKLWYYDJFF-UHFFFAOYSA-N
XLogP5.80
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine?
The IUPAC name of 1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine (CID 66679933) is 1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine.
What is the SMILES notation for 1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine?
The canonical SMILES for 1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine is CCn1c(CCC(F)(F)F)nc2c(Nc3ccc(-n4cnc(C)c4)c(OC)c3)cccc21.
What is the InChIKey of 1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine?
The InChIKey is AHSIOKLWYYDJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-4-31-19-7-5-6-17(22(19)29-21(31)10-11-23(24,25)26)28-16-8-9-18(20(12-16)32-3)30-13-15(2)27-14-30/h5-9,12-14,28H,4,10-11H2,1-3H3.
What are the key properties of 1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine?
1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine has a molecular weight of 443.47 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-(3,3,3-trifluoropropyl)benzimidazol-4-amine is sourced from PubChem (CID 66679933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).