tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

C27H28F4N4O4 — CID 46281236

IUPACtert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-n2ncc(C(=O)Nc3c(F)c(F)cc(F)c3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H28F4N4O4/c1-27(2,3)39-26(37)34-11-9-15(10-12-34)24-18(14-32-35(24)16-5-7-17(38-4)8-6-16)25(36)33-23-21(30)19(28)13-20(29)22(23)31/h5-8,13-15H,9-12H2,1-4H3,(H,33,36)
InChIKeyRXOYJCIMYQFMQU-UHFFFAOYSA-N
MW548.54 g/mol
LogP5.80
Rot. Bonds5

About tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281236) has the molecular formula C27H28F4N4O4 and a molecular weight of 548.54 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281236
Molecular FormulaC27H28F4N4O4
Molecular Weight548.54 g/mol
Exact Mass548.20
IUPAC Nametert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-n2ncc(C(=O)Nc3c(F)c(F)cc(F)c3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H28F4N4O4/c1-27(2,3)39-26(37)34-11-9-15(10-12-34)24-18(14-32-35(24)16-5-7-17(38-4)8-6-16)25(36)33-23-21(30)19(28)13-20(29)22(23)31/h5-8,13-15H,9-12H2,1-4H3,(H,33,36)
InChIKeyRXOYJCIMYQFMQU-UHFFFAOYSA-N
XLogP5.80
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.54
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281184
tert-butyl 4-[1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256710
tert-butyl 4-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281245
tert-butyl 4-[1-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280465
tert-butyl 4-[4-[(5-chloro-2-methoxyphenyl)carbamoyl]-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350696
tert-butyl 4-[1-(4-methoxyphenyl)-4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281244
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477
tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 122175656
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46350685
tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281139
tert-butyl 4-[1-(4-fluorophenyl)-4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46281236) is tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is COc1ccc(-n2ncc(C(=O)Nc3c(F)c(F)cc(F)c3F)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is RXOYJCIMYQFMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O4/c1-27(2,3)39-26(37)34-11-9-15(10-12-34)24-18(14-32-35(24)16-5-7-17(38-4)8-6-16)25(36)33-23-21(30)19(28)13-20(29)22(23)31/h5-8,13-15H,9-12H2,1-4H3,(H,33,36).
What are the key properties of tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 548.54 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).