tert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate

C30H33F4N3O6S — CID 86653341

IUPACtert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate
SMILESCC1(Cc2nc(OS(=O)(=O)C(F)(F)F)c(OCc3ccccc3)c(C(=O)OC(C)(C)C)n2)CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C30H33F4N3O6S/c1-28(2,3)42-27(38)24-25(41-19-20-8-6-5-7-9-20)26(43-44(39,40)30(32,33)34)36-23(35-24)18-29(4)14-16-37(17-15-29)22-12-10-21(31)11-13-22/h5-13H,14-19H2,1-4H3
InChIKeyOHBOXEZQWRYRGV-UHFFFAOYSA-N
MW639.67 g/mol
LogP6.23
Rot. Bonds9

About tert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate

tert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate (PubChem CID 86653341) has the molecular formula C30H33F4N3O6S and a molecular weight of 639.67 g/mol. Its IUPAC name is tert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate
PubChem CID86653341
Molecular FormulaC30H33F4N3O6S
Molecular Weight639.67 g/mol
Exact Mass639.20
IUPAC Nametert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate
SMILESCC1(Cc2nc(OS(=O)(=O)C(F)(F)F)c(OCc3ccccc3)c(C(=O)OC(C)(C)C)n2)CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C30H33F4N3O6S/c1-28(2,3)42-27(38)24-25(41-19-20-8-6-5-7-9-20)26(43-44(39,40)30(32,33)34)36-23(35-24)18-29(4)14-16-37(17-15-29)22-12-10-21(31)11-13-22/h5-13H,14-19H2,1-4H3
InChIKeyOHBOXEZQWRYRGV-UHFFFAOYSA-N
XLogP6.23
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.67
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate
CID 58257724
tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137150323
tert-butyl N-[[1-(5-bromo-3-phenylmethoxypyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 139516378
tert-butyl 1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate;tert-butyl 2-(4-methylmorpholin-3-yl)-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 158356940
tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137069087
tert-butyl 6-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]pyridine-3-carboxylate
CID 66757137
6-methyl-5-phenylmethoxy-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carboxylic acid
CID 67156070
tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
CID 171431395
tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 151983150
tert-butyl 4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperazin-1-yl]methyl]-4-methylpiperidine-1-carboxylate
CID 178161213
6-methyl-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-5-phenylmethoxypyrimidine-4-carboxylic acid
CID 67156195
acetamide;N-[(4-fluorophenyl)methyl]-9,9-dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 143478015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate (CID 86653341) is tert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate is CC1(Cc2nc(OS(=O)(=O)C(F)(F)F)c(OCc3ccccc3)c(C(=O)OC(C)(C)C)n2)CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate?
The InChIKey is OHBOXEZQWRYRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N3O6S/c1-28(2,3)42-27(38)24-25(41-19-20-8-6-5-7-9-20)26(43-44(39,40)30(32,33)34)36-23(35-24)18-29(4)14-16-37(17-15-29)22-12-10-21(31)11-13-22/h5-13H,14-19H2,1-4H3.
What are the key properties of tert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate?
tert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate has a molecular weight of 639.67 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-phenylmethoxy-6-(trifluoromethylsulfonyloxy)pyrimidine-4-carboxylate is sourced from PubChem (CID 86653341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).