tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate

C25H26ClF3N8O4 — CID 155071341

IUPACtert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNc1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C25H26ClF3N8O4/c1-24(2,3)41-21(39)11-31-17-8-9-30-10-18(17)37-14-32-20(33-37)13-36-23(40)35(12-19(38)25(27,28)29)22(34-36)15-4-6-16(26)7-5-15/h4-10,14,19,38H,11-13H2,1-3H3,(H,30,31)
InChIKeyODHMLTDVPUWUOO-UHFFFAOYSA-N
MW594.98 g/mol
LogP3.07
Rot. Bonds9

About tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate

tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate (PubChem CID 155071341) has the molecular formula C25H26ClF3N8O4 and a molecular weight of 594.98 g/mol. Its IUPAC name is tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate
PubChem CID155071341
Molecular FormulaC25H26ClF3N8O4
Molecular Weight594.98 g/mol
Exact Mass594.17
IUPAC Nametert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNc1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C25H26ClF3N8O4/c1-24(2,3)41-21(39)11-31-17-8-9-30-10-18(17)37-14-32-20(33-37)13-36-23(40)35(12-19(38)25(27,28)29)22(34-36)15-4-6-16(26)7-5-15/h4-10,14,19,38H,11-13H2,1-3H3,(H,30,31)
InChIKeyODHMLTDVPUWUOO-UHFFFAOYSA-N
XLogP3.07
TPSA141.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.98
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]acetamide
CID 155165767
tert-butyl 3-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]propanoate
CID 159974179
N-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
CID 155165705
3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]pyridine-2-carboxylic acid
CID 142564763
(2S)-1-[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 142564437
N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-2-methoxyacetamide
CID 155165503
5-(4-chlorophenyl)-2-[[1-[4-[hydroxy-[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-pyridinyl]-1,2,4-triazol-3-yl]methyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 155186550
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide
CID 155165718
N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide
CID 155071483
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-methylpyridine-3-carboxamide
CID 155071604
5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 155071468
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide
CID 155165794

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate (CID 155071341) is tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate is CC(C)(C)OC(=O)CNc1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)n1.
What is the InChIKey of tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate?
The InChIKey is ODHMLTDVPUWUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N8O4/c1-24(2,3)41-21(39)11-31-17-8-9-30-10-18(17)37-14-32-20(33-37)13-36-23(40)35(12-19(38)25(27,28)29)22(34-36)15-4-6-16(26)7-5-15/h4-10,14,19,38H,11-13H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate?
tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate has a molecular weight of 594.98 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-4-pyridinyl]amino]acetate is sourced from PubChem (CID 155071341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).