2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

C23H21F3N6O — CID 121454379

IUPAC2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESCOc1ccc2c(c1)C(Cn1cnc(-c3cc(-c4n[nH]nc4C(F)(F)F)ccn3)c1)CCC2
InChIInChI=1S/C23H21F3N6O/c1-33-17-6-5-14-3-2-4-16(18(14)10-17)11-32-12-20(28-13-32)19-9-15(7-8-27-19)21-22(23(24,25)26)30-31-29-21/h5-10,12-13,16H,2-4,11H2,1H3,(H,29,30,31)
InChIKeyWRFQWBOAPQOUKS-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.88
Rot. Bonds5

About 2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (PubChem CID 121454379) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.

Molecular Properties

Compound Name2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
PubChem CID121454379
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESCOc1ccc2c(c1)C(Cn1cnc(-c3cc(-c4n[nH]nc4C(F)(F)F)ccn3)c1)CCC2
InChIInChI=1S/C23H21F3N6O/c1-33-17-6-5-14-3-2-4-16(18(14)10-17)11-32-12-20(28-13-32)19-9-15(7-8-27-19)21-22(23(24,25)26)30-31-29-21/h5-10,12-13,16H,2-4,11H2,1H3,(H,29,30,31)
InChIKeyWRFQWBOAPQOUKS-UHFFFAOYSA-N
XLogP4.88
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The IUPAC name of 2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (CID 121454379) is 2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.
What is the SMILES notation for 2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The canonical SMILES for 2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine is COc1ccc2c(c1)C(Cn1cnc(-c3cc(-c4n[nH]nc4C(F)(F)F)ccn3)c1)CCC2.
What is the InChIKey of 2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The InChIKey is WRFQWBOAPQOUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-33-17-6-5-14-3-2-4-16(18(14)10-17)11-32-12-20(28-13-32)19-9-15(7-8-27-19)21-22(23(24,25)26)30-31-29-21/h5-10,12-13,16H,2-4,11H2,1H3,(H,29,30,31).
What are the key properties of 2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine has a molecular weight of 454.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine is sourced from PubChem (CID 121454379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).