N,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine

C24H23F3N4O2 — CID 155545048

IUPACN,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2nnc3ccc(-c4cccc(OC(F)(F)F)c4)cn23)cc1
InChIInChI=1S/C24H23F3N4O2/c1-30(2)13-4-14-32-20-10-7-17(8-11-20)23-29-28-22-12-9-19(16-31(22)23)18-5-3-6-21(15-18)33-24(25,26)27/h3,5-12,15-16H,4,13-14H2,1-2H3
InChIKeyKWYBPCOWJXBWKB-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.29
Rot. Bonds8

About N,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine

N,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine (PubChem CID 155545048) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine
PubChem CID155545048
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC NameN,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2nnc3ccc(-c4cccc(OC(F)(F)F)c4)cn23)cc1
InChIInChI=1S/C24H23F3N4O2/c1-30(2)13-4-14-32-20-10-7-17(8-11-20)23-29-28-22-12-9-19(16-31(22)23)18-5-3-6-21(15-18)33-24(25,26)27/h3,5-12,15-16H,4,13-14H2,1-2H3
InChIKeyKWYBPCOWJXBWKB-UHFFFAOYSA-N
XLogP5.29
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine (CID 155545048) is N,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine is CN(C)CCCOc1ccc(-c2nnc3ccc(-c4cccc(OC(F)(F)F)c4)cn23)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine?
The InChIKey is KWYBPCOWJXBWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-30(2)13-4-14-32-20-10-7-17(8-11-20)23-29-28-22-12-9-19(16-31(22)23)18-5-3-6-21(15-18)33-24(25,26)27/h3,5-12,15-16H,4,13-14H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine?
N,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine has a molecular weight of 456.47 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[6-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 155545048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).