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

C30H29F4N3O3 — CID 21251089

IUPACN-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-propan-2-ylpyridin-2-amine
SMILESCC(C)N(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C30H29F4N3O3/c1-20(2)37(19-22-6-4-3-5-7-22)28-11-9-24(18-35-28)25(16-21-12-14-36(38)15-13-21)23-8-10-26(39-29(31)32)27(17-23)40-30(33)34/h3-15,17-18,20,25,29-30H,16,19H2,1-2H3
InChIKeyNBIBLXJGEZZNGI-UHFFFAOYSA-N
MW555.57 g/mol
LogP6.71
Rot. Bonds12

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

N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-propan-2-ylpyridin-2-amine (PubChem CID 21251089) has the molecular formula C30H29F4N3O3 and a molecular weight of 555.57 g/mol. Its IUPAC name is N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-propan-2-ylpyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-propan-2-ylpyridin-2-amine
PubChem CID21251089
Molecular FormulaC30H29F4N3O3
Molecular Weight555.57 g/mol
Exact Mass555.21
IUPAC NameN-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-propan-2-ylpyridin-2-amine
SMILESCC(C)N(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C30H29F4N3O3/c1-20(2)37(19-22-6-4-3-5-7-22)28-11-9-24(18-35-28)25(16-21-12-14-36(38)15-13-21)23-8-10-26(39-29(31)32)27(17-23)40-30(33)34/h3-15,17-18,20,25,29-30H,16,19H2,1-2H3
InChIKeyNBIBLXJGEZZNGI-UHFFFAOYSA-N
XLogP6.71
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.57
LogP ≤ 56.71
H-Bond Donors ≤ 50
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]-N-propan-2-ylpyridin-2-amine?
The IUPAC name of N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-propan-2-ylpyridin-2-amine (CID 21251089) is N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-propan-2-ylpyridin-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]-N-propan-2-ylpyridin-2-amine?
The canonical SMILES for N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-propan-2-ylpyridin-2-amine is CC(C)N(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1.
What is the InChIKey of N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-propan-2-ylpyridin-2-amine?
The InChIKey is NBIBLXJGEZZNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O3/c1-20(2)37(19-22-6-4-3-5-7-22)28-11-9-24(18-35-28)25(16-21-12-14-36(38)15-13-21)23-8-10-26(39-29(31)32)27(17-23)40-30(33)34/h3-15,17-18,20,25,29-30H,16,19H2,1-2H3.
What are the key properties of N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-propan-2-ylpyridin-2-amine?
N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-propan-2-ylpyridin-2-amine has a molecular weight of 555.57 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 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]-N-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 21251089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).