tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate

C31H34FN5O3 — CID 155352463

IUPACtert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(C)cc(Oc2cccc(-c3c(-c4ccc(F)cc4)nnn3C3CCN(C(=O)OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C31H34FN5O3/c1-20-17-21(2)19-25(18-20)39-27-8-6-7-26(33-27)29-28(22-9-11-23(32)12-10-22)34-35-37(29)24-13-15-36(16-14-24)30(38)40-31(3,4)5/h6-12,17-19,24H,13-16H2,1-5H3
InChIKeyCOADDRTWKOXQIN-UHFFFAOYSA-N
MW543.64 g/mol
LogP7.13
Rot. Bonds5

About tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate (PubChem CID 155352463) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate
PubChem CID155352463
Molecular FormulaC31H34FN5O3
Molecular Weight543.64 g/mol
Exact Mass543.26
IUPAC Nametert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate
SMILESCc1cc(C)cc(Oc2cccc(-c3c(-c4ccc(F)cc4)nnn3C3CCN(C(=O)OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C31H34FN5O3/c1-20-17-21(2)19-25(18-20)39-27-8-6-7-26(33-27)29-28(22-9-11-23(32)12-10-22)34-35-37(29)24-13-15-36(16-14-24)30(38)40-31(3,4)5/h6-12,17-19,24H,13-16H2,1-5H3
InChIKeyCOADDRTWKOXQIN-UHFFFAOYSA-N
XLogP7.13
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-methyl-5-[6-[3-methyl-5-(trifluoromethyl)phenoxy]-2-pyridinyl]triazol-1-yl]piperidine-1-carboxylate;2-(5-methyl-3-piperidin-4-yltriazol-4-yl)-6-[3-methyl-5-(trifluoromethyl)phenoxy]pyridine
CID 157446722
tert-butyl 4-(4,9-dioxobenzo[f]benzotriazol-3-yl)piperidine-1-carboxylate
CID 25194500
tert-butyl 4-[5-[2-(3,4-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate;2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
CID 161165259
tert-butyl 4-[2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
CID 90240395
tert-butyl 4-[5-(6-fluoro-1H-indol-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 118382763
tert-butyl 4-[6-(6-fluoro-1H-indol-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 118395458
tert-butyl 4-[5-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1,2,4-triazol-1-yl]piperidine-1-carboxylate
CID 167760470
tert-butyl 4-[4-(4-fluorophenyl)-5-phenyl-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 59486870
tert-butyl 4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-(4-methylphenyl)imidazol-1-yl]piperidine-1-carboxylate;N-(3,5-dimethylphenyl)-4-[5-(4-methylphenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine
CID 162207392
tert-butyl 4-[4-[3-chloro-4-[2-(5-fluoro-2-pyridinyl)-2-oxoethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164920913
tert-butyl 4-[3-fluoro-4-[5-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170665462
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate (CID 155352463) is tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate is Cc1cc(C)cc(Oc2cccc(-c3c(-c4ccc(F)cc4)nnn3C3CCN(C(=O)OC(C)(C)C)CC3)n2)c1.
What is the InChIKey of tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is COADDRTWKOXQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-20-17-21(2)19-25(18-20)39-27-8-6-7-26(33-27)29-28(22-9-11-23(32)12-10-22)34-35-37(29)24-13-15-36(16-14-24)30(38)40-31(3,4)5/h6-12,17-19,24H,13-16H2,1-5H3.
What are the key properties of tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 543.64 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-(4-fluorophenyl)triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155352463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).