N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C27H27F3N6O3 — CID 59198958

IUPACN-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(Nc2nc3c(-c4cccc(OC(F)(F)F)c4)cccn3n2)cc1
InChIInChI=1S/C27H27F3N6O3/c28-27(29,30)39-22-5-1-4-20(18-22)23-6-2-13-36-24(23)33-26(34-36)32-21-9-7-19(8-10-21)25(37)31-11-3-12-35-14-16-38-17-15-35/h1-2,4-10,13,18H,3,11-12,14-17H2,(H,31,37)(H,32,34)
InChIKeyOEFUNVQGPKXOEP-UHFFFAOYSA-N
MW540.55 g/mol
LogP4.49
Rot. Bonds9

About N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 59198958) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID59198958
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC NameN-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(Nc2nc3c(-c4cccc(OC(F)(F)F)c4)cccn3n2)cc1
InChIInChI=1S/C27H27F3N6O3/c28-27(29,30)39-22-5-1-4-20(18-22)23-6-2-13-36-24(23)33-26(34-36)32-21-9-7-19(8-10-21)25(37)31-11-3-12-35-14-16-38-17-15-35/h1-2,4-10,13,18H,3,11-12,14-17H2,(H,31,37)(H,32,34)
InChIKeyOEFUNVQGPKXOEP-UHFFFAOYSA-N
XLogP4.49
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 59198958) is N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is O=C(NCCCN1CCOCC1)c1ccc(Nc2nc3c(-c4cccc(OC(F)(F)F)c4)cccn3n2)cc1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is OEFUNVQGPKXOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c28-27(29,30)39-22-5-1-4-20(18-22)23-6-2-13-36-24(23)33-26(34-36)32-21-9-7-19(8-10-21)25(37)31-11-3-12-35-14-16-38-17-15-35/h1-2,4-10,13,18H,3,11-12,14-17H2,(H,31,37)(H,32,34).
What are the key properties of N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 540.55 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 59198958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).