tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate

C27H27F3N6O3 — CID 44555320

IUPACtert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)cccn3n2)cc1
InChIInChI=1S/C27H27F3N6O3/c1-26(2,3)39-25(38)32-14-13-31-23(37)17-9-11-20(12-10-17)33-24-34-22-21(8-5-15-36(22)35-24)18-6-4-7-19(16-18)27(28,29)30/h4-12,15-16H,13-14H2,1-3H3,(H,31,37)(H,32,38)(H,33,35)
InChIKeyQXAXBWHWZIZHCC-UHFFFAOYSA-N
MW540.55 g/mol
LogP5.41
Rot. Bonds7

About tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate (PubChem CID 44555320) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate
PubChem CID44555320
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Nametert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)cccn3n2)cc1
InChIInChI=1S/C27H27F3N6O3/c1-26(2,3)39-25(38)32-14-13-31-23(37)17-9-11-20(12-10-17)33-24-34-22-21(8-5-15-36(22)35-24)18-6-4-7-19(16-18)27(28,29)30/h4-12,15-16H,13-14H2,1-3H3,(H,31,37)(H,32,38)(H,33,35)
InChIKeyQXAXBWHWZIZHCC-UHFFFAOYSA-N
XLogP5.41
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate (CID 44555320) is tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1ccc(Nc2nc3c(-c4cccc(C(F)(F)F)c4)cccn3n2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate?
The InChIKey is QXAXBWHWZIZHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-26(2,3)39-25(38)32-14-13-31-23(37)17-9-11-20(12-10-17)33-24-34-22-21(8-5-15-36(22)35-24)18-6-4-7-19(16-18)27(28,29)30/h4-12,15-16H,13-14H2,1-3H3,(H,31,37)(H,32,38)(H,33,35).
What are the key properties of tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate has a molecular weight of 540.55 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 44555320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).