4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

C28H26FN5O3 — CID 11656261

IUPAC4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1
InChIInChI=1S/C28H26FN5O3/c29-21-7-4-18(5-8-21)16-31-28(35)34-13-10-19(11-14-34)27-32-25(26(33-27)22-3-1-2-12-30-22)20-6-9-23-24(15-20)37-17-36-23/h1-9,12,15,19H,10-11,13-14,16-17H2,(H,31,35)(H,32,33)
InChIKeyPYXXJCQYVKRWTJ-UHFFFAOYSA-N
MW499.55 g/mol
LogP5.10
Rot. Bonds5

About 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide (PubChem CID 11656261) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
PubChem CID11656261
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1
InChIInChI=1S/C28H26FN5O3/c29-21-7-4-18(5-8-21)16-31-28(35)34-13-10-19(11-14-34)27-32-25(26(33-27)22-3-1-2-12-30-22)20-6-9-23-24(15-20)37-17-36-23/h1-9,12,15,19H,10-11,13-14,16-17H2,(H,31,35)(H,32,33)
InChIKeyPYXXJCQYVKRWTJ-UHFFFAOYSA-N
XLogP5.10
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide (CID 11656261) is 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide is O=C(NCc1ccc(F)cc1)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide?
The InChIKey is PYXXJCQYVKRWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c29-21-7-4-18(5-8-21)16-31-28(35)34-13-10-19(11-14-34)27-32-25(26(33-27)22-3-1-2-12-30-22)20-6-9-23-24(15-20)37-17-36-23/h1-9,12,15,19H,10-11,13-14,16-17H2,(H,31,35)(H,32,33).
What are the key properties of 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide?
4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 11656261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).