tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

C28H32F2N4O5 — CID 46281139

IUPACtert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)c2cnn(-c3ccc(F)cc3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C28H32F2N4O5/c1-28(2,3)39-27(36)33-12-10-17(11-13-33)25-20(16-31-34(25)23-8-6-18(29)14-21(23)30)26(35)32-22-15-19(37-4)7-9-24(22)38-5/h6-9,14-17H,10-13H2,1-5H3,(H,32,35)
InChIKeyYSJOPYYFMNUKBZ-UHFFFAOYSA-N
MW542.58 g/mol
LogP5.53
Rot. Bonds6

About tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281139) has the molecular formula C28H32F2N4O5 and a molecular weight of 542.58 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281139
Molecular FormulaC28H32F2N4O5
Molecular Weight542.58 g/mol
Exact Mass542.23
IUPAC Nametert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)c2cnn(-c3ccc(F)cc3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C28H32F2N4O5/c1-28(2,3)39-27(36)33-12-10-17(11-13-33)25-20(16-31-34(25)23-8-6-18(29)14-21(23)30)26(35)32-22-15-19(37-4)7-9-24(22)38-5/h6-9,14-17H,10-13H2,1-5H3,(H,32,35)
InChIKeyYSJOPYYFMNUKBZ-UHFFFAOYSA-N
XLogP5.53
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281147
1-(2,4-difluorophenyl)-N-(2,5-dimethoxyphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053221
tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281116
tert-butyl 4-[4-[(5-chloro-2-methoxyphenyl)carbamoyl]-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350696
tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281635
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281184
tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281236
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280998
tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281029
tert-butyl 4-[4-[(2-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281444
tert-butyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 6622599
tert-butyl 4-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46281139) is tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is COc1ccc(OC)c(NC(=O)c2cnn(-c3ccc(F)cc3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is YSJOPYYFMNUKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O5/c1-28(2,3)39-27(36)33-12-10-17(11-13-33)25-20(16-31-34(25)23-8-6-18(29)14-21(23)30)26(35)32-22-15-19(37-4)7-9-24(22)38-5/h6-9,14-17H,10-13H2,1-5H3,(H,32,35).
What are the key properties of tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 542.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).