2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

C21H16ClF3N6O — CID 121290330

IUPAC2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESFC(F)(F)c1n[nH]nc1-c1ccnc(-c2cn(C[C@@H]3CCOc4cccc(Cl)c43)cn2)c1
InChIInChI=1S/C21H16ClF3N6O/c22-14-2-1-3-17-18(14)13(5-7-32-17)9-31-10-16(27-11-31)15-8-12(4-6-26-15)19-20(21(23,24)25)29-30-28-19/h1-4,6,8,10-11,13H,5,7,9H2,(H,28,29,30)/t13-/m0/s1
InChIKeyWEGDQEIPRDJRNT-ZDUSSCGKSA-N
MW460.85 g/mol
LogP4.97
Rot. Bonds4

About 2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (PubChem CID 121290330) has the molecular formula C21H16ClF3N6O and a molecular weight of 460.85 g/mol. Its IUPAC name is 2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.

Molecular Properties

Compound Name2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
PubChem CID121290330
Molecular FormulaC21H16ClF3N6O
Molecular Weight460.85 g/mol
Exact Mass460.10
IUPAC Name2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESFC(F)(F)c1n[nH]nc1-c1ccnc(-c2cn(C[C@@H]3CCOc4cccc(Cl)c43)cn2)c1
InChIInChI=1S/C21H16ClF3N6O/c22-14-2-1-3-17-18(14)13(5-7-32-17)9-31-10-16(27-11-31)15-8-12(4-6-26-15)19-20(21(23,24)25)29-30-28-19/h1-4,6,8,10-11,13H,5,7,9H2,(H,28,29,30)/t13-/m0/s1
InChIKeyWEGDQEIPRDJRNT-ZDUSSCGKSA-N
XLogP4.97
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.85
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The IUPAC name of 2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (CID 121290330) is 2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.
What is the SMILES notation for 2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The canonical SMILES for 2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine is FC(F)(F)c1n[nH]nc1-c1ccnc(-c2cn(C[C@@H]3CCOc4cccc(Cl)c43)cn2)c1.
What is the InChIKey of 2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The InChIKey is WEGDQEIPRDJRNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16ClF3N6O/c22-14-2-1-3-17-18(14)13(5-7-32-17)9-31-10-16(27-11-31)15-8-12(4-6-26-15)19-20(21(23,24)25)29-30-28-19/h1-4,6,8,10-11,13H,5,7,9H2,(H,28,29,30)/t13-/m0/s1.
What are the key properties of 2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine has a molecular weight of 460.85 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(4R)-5-chloro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine is sourced from PubChem (CID 121290330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).