tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate

C29H32F3N7O3 — CID 142544472

IUPACtert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1-c1ccc(-n2cc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1
InChIInChI=1S/C29H32F3N7O3/c1-28(2,3)42-27(40)38-14-12-19(13-15-38)24-17-39(36-33-24)22-10-8-20(9-11-22)26-35-34-25(37(26)4)18-41-23-7-5-6-21(16-23)29(30,31)32/h5-11,16-17,19H,12-15,18H2,1-4H3
InChIKeyPBXYICTUQBNURG-UHFFFAOYSA-N
MW583.62 g/mol
LogP5.78
Rot. Bonds6

About tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate (PubChem CID 142544472) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate
PubChem CID142544472
Molecular FormulaC29H32F3N7O3
Molecular Weight583.62 g/mol
Exact Mass583.25
IUPAC Nametert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate
SMILESCn1c(COc2cccc(C(F)(F)F)c2)nnc1-c1ccc(-n2cc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1
InChIInChI=1S/C29H32F3N7O3/c1-28(2,3)42-27(40)38-14-12-19(13-15-38)24-17-39(36-33-24)22-10-8-20(9-11-22)26-35-34-25(37(26)4)18-41-23-7-5-6-21(16-23)29(30,31)32/h5-11,16-17,19H,12-15,18H2,1-4H3
InChIKeyPBXYICTUQBNURG-UHFFFAOYSA-N
XLogP5.78
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(3R,6S)-6-[[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]oxan-3-yl]carbamate
CID 138481224
4-[(3-hydroxyazetidin-1-yl)methyl]-N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 138474198
tert-butyl 4-fluoro-4-[1-[4-[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]piperidine-1-carboxylate
CID 138484987
tert-butyl N-[3-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexyl]triazol-4-yl]-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-6a-yl]carbamate
CID 138484968
tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 71653426
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid
CID 157077550
N-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 138481256
4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 138481351
tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
CID 164537750
tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 164907724
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazol-3-yl]methanone
CID 56856200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate (CID 142544472) is tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate is Cn1c(COc2cccc(C(F)(F)F)c2)nnc1-c1ccc(-n2cc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2)cc1.
What is the InChIKey of tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate?
The InChIKey is PBXYICTUQBNURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-28(2,3)42-27(40)38-14-12-19(13-15-38)24-17-39(36-33-24)22-10-8-20(9-11-22)26-35-34-25(37(26)4)18-41-23-7-5-6-21(16-23)29(30,31)32/h5-11,16-17,19H,12-15,18H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate has a molecular weight of 583.62 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142544472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).