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

C31H31F4N3O3 — CID 21251069

IUPACN-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-tert-butylpyridin-2-amine
SMILESCC(C)(C)N(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C31H31F4N3O3/c1-31(2,3)38(20-22-7-5-4-6-8-22)28-12-10-24(19-36-28)25(17-21-13-15-37(39)16-14-21)23-9-11-26(40-29(32)33)27(18-23)41-30(34)35/h4-16,18-19,25,29-30H,17,20H2,1-3H3
InChIKeyKBIOBBAHXDKGCO-UHFFFAOYSA-N
MW569.60 g/mol
LogP7.10
Rot. Bonds11

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

N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-tert-butylpyridin-2-amine (PubChem CID 21251069) has the molecular formula C31H31F4N3O3 and a molecular weight of 569.60 g/mol. Its IUPAC name is N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-tert-butylpyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-tert-butylpyridin-2-amine
PubChem CID21251069
Molecular FormulaC31H31F4N3O3
Molecular Weight569.60 g/mol
Exact Mass569.23
IUPAC NameN-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-tert-butylpyridin-2-amine
SMILESCC(C)(C)N(Cc1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C31H31F4N3O3/c1-31(2,3)38(20-22-7-5-4-6-8-22)28-12-10-24(19-36-28)25(17-21-13-15-37(39)16-14-21)23-9-11-26(40-29(32)33)27(18-23)41-30(34)35/h4-16,18-19,25,29-30H,17,20H2,1-3H3
InChIKeyKBIOBBAHXDKGCO-UHFFFAOYSA-N
XLogP7.10
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 57.10
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-tert-butylpyridin-2-amine?
The IUPAC name of N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-tert-butylpyridin-2-amine (CID 21251069) is N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-tert-butylpyridin-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-tert-butylpyridin-2-amine?
The canonical SMILES for N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-tert-butylpyridin-2-amine is CC(C)(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-tert-butylpyridin-2-amine?
The InChIKey is KBIOBBAHXDKGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N3O3/c1-31(2,3)38(20-22-7-5-4-6-8-22)28-12-10-24(19-36-28)25(17-21-13-15-37(39)16-14-21)23-9-11-26(40-29(32)33)27(18-23)41-30(34)35/h4-16,18-19,25,29-30H,17,20H2,1-3H3.
What are the key properties of N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-tert-butylpyridin-2-amine?
N-benzyl-5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-tert-butylpyridin-2-amine has a molecular weight of 569.60 g/mol, XLogP of 7.10, 11 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-tert-butylpyridin-2-amine is sourced from PubChem (CID 21251069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).