tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate

C30H32F3N5O3 — CID 59612509

IUPACtert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12
InChIInChI=1S/C30H32F3N5O3/c1-29(2,3)41-28(39)37-16-13-20(14-17-37)19-7-10-22(11-8-19)34-27-35-26-23(6-5-15-38(26)36-27)24-18-21(30(31,32)33)9-12-25(24)40-4/h5-12,15,18,20H,13-14,16-17H2,1-4H3,(H,34,36)
InChIKeyVWYBVXLPBYHDNT-UHFFFAOYSA-N
MW567.61 g/mol
LogP7.28
Rot. Bonds5

About tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 59612509) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID59612509
Molecular FormulaC30H32F3N5O3
Molecular Weight567.61 g/mol
Exact Mass567.25
IUPAC Nametert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12
InChIInChI=1S/C30H32F3N5O3/c1-29(2,3)41-28(39)37-16-13-20(14-17-37)19-7-10-22(11-8-19)34-27-35-26-23(6-5-15-38(26)36-27)24-18-21(30(31,32)33)9-12-25(24)40-4/h5-12,15,18,20H,13-14,16-17H2,1-4H3,(H,34,36)
InChIKeyVWYBVXLPBYHDNT-UHFFFAOYSA-N
XLogP7.28
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[4-[[8-(2-fluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 123638660
N-[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
CID 91252673
2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-4-(trifluoromethyl)phenyl]acetic acid
CID 118303810
2-[4-[4-[[8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 59612607
tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150678956
1-[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]ethanone
CID 59198950
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496
N-[8-[2-ethoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-methylsulfinylethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-amine
CID 91169750
2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethenyl]pyridine-4-carboxylic acid
CID 78036903
tert-butyl 4-[2-methoxy-5-(2-methylpropanoylamino)phenyl]piperidine-1-carboxylate
CID 18446887
lithium;acetic acid;tert-butyl 4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 174711740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 59612509) is tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate is COc1ccc(C(F)(F)F)cc1-c1cccn2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc12.
What is the InChIKey of tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is VWYBVXLPBYHDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O3/c1-29(2,3)41-28(39)37-16-13-20(14-17-37)19-7-10-22(11-8-19)34-27-35-26-23(6-5-15-38(26)36-27)24-18-21(30(31,32)33)9-12-25(24)40-4/h5-12,15,18,20H,13-14,16-17H2,1-4H3,(H,34,36).
What are the key properties of tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 567.61 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 59612509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).