N-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline

C28H30F3N3O — CID 144619885

IUPACN-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline
SMILESCNc1ccc(-c2cnc(C(CCCOCc3ccccc3)C3C=C(C(F)(F)F)C=CC3)[nH]2)cc1
InChIInChI=1S/C28H30F3N3O/c1-32-24-14-12-21(13-15-24)26-18-33-27(34-26)25(22-9-5-10-23(17-22)28(29,30)31)11-6-16-35-19-20-7-3-2-4-8-20/h2-5,7-8,10,12-15,17-18,22,25,32H,6,9,11,16,19H2,1H3,(H,33,34)
InChIKeyXOBZNCCDTYUVIV-UHFFFAOYSA-N
MW481.56 g/mol
LogP7.26
Rot. Bonds10

About N-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline

N-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline (PubChem CID 144619885) has the molecular formula C28H30F3N3O and a molecular weight of 481.56 g/mol. Its IUPAC name is N-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline.

Molecular Properties

Compound NameN-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline
PubChem CID144619885
Molecular FormulaC28H30F3N3O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC NameN-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline
SMILESCNc1ccc(-c2cnc(C(CCCOCc3ccccc3)C3C=C(C(F)(F)F)C=CC3)[nH]2)cc1
InChIInChI=1S/C28H30F3N3O/c1-32-24-14-12-21(13-15-24)26-18-33-27(34-26)25(22-9-5-10-23(17-22)28(29,30)31)11-6-16-35-19-20-7-3-2-4-8-20/h2-5,7-8,10,12-15,17-18,22,25,32H,6,9,11,16,19H2,1H3,(H,33,34)
InChIKeyXOBZNCCDTYUVIV-UHFFFAOYSA-N
XLogP7.26
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline?
The IUPAC name of N-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline (CID 144619885) is N-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline.
What is the SMILES notation for N-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline?
The canonical SMILES for N-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline is CNc1ccc(-c2cnc(C(CCCOCc3ccccc3)C3C=C(C(F)(F)F)C=CC3)[nH]2)cc1.
What is the InChIKey of N-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline?
The InChIKey is XOBZNCCDTYUVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O/c1-32-24-14-12-21(13-15-24)26-18-33-27(34-26)25(22-9-5-10-23(17-22)28(29,30)31)11-6-16-35-19-20-7-3-2-4-8-20/h2-5,7-8,10,12-15,17-18,22,25,32H,6,9,11,16,19H2,1H3,(H,33,34).
What are the key properties of N-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline?
N-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline has a molecular weight of 481.56 g/mol, XLogP of 7.26, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-[4-phenylmethoxy-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]-1H-imidazol-5-yl]aniline is sourced from PubChem (CID 144619885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).