N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine

C27H23F4N3O3 — CID 21251062

IUPACN-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine
SMILES[O-][n+]1ccc(CC(c2ccc(NCc3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C27H23F4N3O3/c28-26(29)36-23-8-6-20(15-24(23)37-27(30)31)22(14-18-10-12-34(35)13-11-18)21-7-9-25(33-17-21)32-16-19-4-2-1-3-5-19/h1-13,15,17,22,26-27H,14,16H2,(H,32,33)
InChIKeyCBGQPZWENDUDMW-UHFFFAOYSA-N
MW513.49 g/mol
LogP5.90
Rot. Bonds11

About N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine

N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine (PubChem CID 21251062) has the molecular formula C27H23F4N3O3 and a molecular weight of 513.49 g/mol. Its IUPAC name is N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine
PubChem CID21251062
Molecular FormulaC27H23F4N3O3
Molecular Weight513.49 g/mol
Exact Mass513.17
IUPAC NameN-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine
SMILES[O-][n+]1ccc(CC(c2ccc(NCc3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C27H23F4N3O3/c28-26(29)36-23-8-6-20(15-24(23)37-27(30)31)22(14-18-10-12-34(35)13-11-18)21-7-9-25(33-17-21)32-16-19-4-2-1-3-5-19/h1-13,15,17,22,26-27H,14,16H2,(H,32,33)
InChIKeyCBGQPZWENDUDMW-UHFFFAOYSA-N
XLogP5.90
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine?
The IUPAC name of N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine (CID 21251062) is N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine?
The canonical SMILES for N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine is [O-][n+]1ccc(CC(c2ccc(NCc3ccccc3)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.
What is the InChIKey of N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine?
The InChIKey is CBGQPZWENDUDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O3/c28-26(29)36-23-8-6-20(15-24(23)37-27(30)31)22(14-18-10-12-34(35)13-11-18)21-7-9-25(33-17-21)32-16-19-4-2-1-3-5-19/h1-13,15,17,22,26-27H,14,16H2,(H,32,33).
What are the key properties of N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine?
N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine has a molecular weight of 513.49 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 21251062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).