2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

C20H14ClF3N6O — CID 121290266

IUPAC2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESFC(F)(F)c1n[nH]nc1-c1ccnc(-c2cn(C[C@@H]3COc4c(Cl)cccc43)cn2)c1
InChIInChI=1S/C20H14ClF3N6O/c21-14-3-1-2-13-12(9-31-18(13)14)7-30-8-16(26-10-30)15-6-11(4-5-25-15)17-19(20(22,23)24)28-29-27-17/h1-6,8,10,12H,7,9H2,(H,27,28,29)/t12-/m1/s1
InChIKeyFWCQJHCBUWQQJV-GFCCVEGCSA-N
MW446.82 g/mol
LogP4.58
Rot. Bonds4

About 2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine

2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (PubChem CID 121290266) has the molecular formula C20H14ClF3N6O and a molecular weight of 446.82 g/mol. Its IUPAC name is 2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.

Molecular Properties

Compound Name2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
PubChem CID121290266
Molecular FormulaC20H14ClF3N6O
Molecular Weight446.82 g/mol
Exact Mass446.09
IUPAC Name2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
SMILESFC(F)(F)c1n[nH]nc1-c1ccnc(-c2cn(C[C@@H]3COc4c(Cl)cccc43)cn2)c1
InChIInChI=1S/C20H14ClF3N6O/c21-14-3-1-2-13-12(9-31-18(13)14)7-30-8-16(26-10-30)15-6-11(4-5-25-15)17-19(20(22,23)24)28-29-27-17/h1-6,8,10,12H,7,9H2,(H,27,28,29)/t12-/m1/s1
InChIKeyFWCQJHCBUWQQJV-GFCCVEGCSA-N
XLogP4.58
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[[(3S)-7-cyclopropyl-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 121290341
2-[1-[[(3S)-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 121290314
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
2-[1-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 121290276
4-(5-methyl-2H-triazol-4-yl)-2-[1-[[(3S)-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]pyridine
CID 121288452
2-[1-[[(1S)-5-cyclopropyl-2,3-dihydro-1H-inden-1-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 118971867
2-(1-benzylimidazol-4-yl)-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 121454336
2-[1-[[(3S)-6-fluoro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-(5-methyl-2H-triazol-4-yl)pyridine
CID 121288427
2-[1-[[(1S)-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine
CID 118971648
4-(5-methyl-2H-triazol-4-yl)-2-[1-[[(3S)-4-propan-2-yl-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]pyridine
CID 121288456
4-(5-methyl-2H-triazol-4-yl)-2-[1-[[(3R)-5-propan-2-yl-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]pyridine
CID 121288455
4-(5-methyl-2H-triazol-4-yl)-2-[1-[[(3S)-5-propan-2-yl-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]pyridine
CID 121288454

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The IUPAC name of 2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine (CID 121290266) is 2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine.
What is the SMILES notation for 2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The canonical SMILES for 2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-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]3COc4c(Cl)cccc43)cn2)c1.
What is the InChIKey of 2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
The InChIKey is FWCQJHCBUWQQJV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H14ClF3N6O/c21-14-3-1-2-13-12(9-31-18(13)14)7-30-8-16(26-10-30)15-6-11(4-5-25-15)17-19(20(22,23)24)28-29-27-17/h1-6,8,10,12H,7,9H2,(H,27,28,29)/t12-/m1/s1.
What are the key properties of 2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine?
2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine has a molecular weight of 446.82 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3R)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]methyl]imidazol-4-yl]-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyridine is sourced from PubChem (CID 121290266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).