2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine

C28H24F4N4O2 — CID 11613361

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine
SMILESFc1cc(CN2CCC(c3nc(-c4ccc5c(c4)OCO5)c(-c4ccccn4)[nH]3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H24F4N4O2/c29-21-12-17(11-20(14-21)28(30,31)32)15-36-9-6-18(7-10-36)27-34-25(26(35-27)22-3-1-2-8-33-22)19-4-5-23-24(13-19)38-16-37-23/h1-5,8,11-14,18H,6-7,9-10,15-16H2,(H,34,35)
InChIKeyQOLBRKVCDJBHLM-UHFFFAOYSA-N
MW524.52 g/mol
LogP6.40
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine

2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine (PubChem CID 11613361) has the molecular formula C28H24F4N4O2 and a molecular weight of 524.52 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine
PubChem CID11613361
Molecular FormulaC28H24F4N4O2
Molecular Weight524.52 g/mol
Exact Mass524.18
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine
SMILESFc1cc(CN2CCC(c3nc(-c4ccc5c(c4)OCO5)c(-c4ccccn4)[nH]3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H24F4N4O2/c29-21-12-17(11-20(14-21)28(30,31)32)15-36-9-6-18(7-10-36)27-34-25(26(35-27)22-3-1-2-8-33-22)19-4-5-23-24(13-19)38-16-37-23/h1-5,8,11-14,18H,6-7,9-10,15-16H2,(H,34,35)
InChIKeyQOLBRKVCDJBHLM-UHFFFAOYSA-N
XLogP6.40
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine (CID 11613361) is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine is Fc1cc(CN2CCC(c3nc(-c4ccc5c(c4)OCO5)c(-c4ccccn4)[nH]3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine?
The InChIKey is QOLBRKVCDJBHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O2/c29-21-12-17(11-20(14-21)28(30,31)32)15-36-9-6-18(7-10-36)27-34-25(26(35-27)22-3-1-2-8-33-22)19-4-5-23-24(13-19)38-16-37-23/h1-5,8,11-14,18H,6-7,9-10,15-16H2,(H,34,35).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine?
2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine has a molecular weight of 524.52 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine is sourced from PubChem (CID 11613361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).