tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate

C27H31FN4O4 — CID 46281184

IUPACtert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-n2ncc(C(=O)Nc3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)31-15-13-18(14-16-31)24-23(25(33)30-20-7-5-19(28)6-8-20)17-29-32(24)21-9-11-22(35-4)12-10-21/h5-12,17-18H,13-16H2,1-4H3,(H,30,33)
InChIKeyHUJCEBDUDWHIAJ-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281184) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281184
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Nametert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-n2ncc(C(=O)Nc3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)31-15-13-18(14-16-31)24-23(25(33)30-20-7-5-19(28)6-8-20)17-29-32(24)21-9-11-22(35-4)12-10-21/h5-12,17-18H,13-16H2,1-4H3,(H,30,33)
InChIKeyHUJCEBDUDWHIAJ-UHFFFAOYSA-N
XLogP5.39
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281184) is tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate is COc1ccc(-n2ncc(C(=O)Nc3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is HUJCEBDUDWHIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-27(2,3)36-26(34)31-15-13-18(14-16-31)24-23(25(33)30-20-7-5-19(28)6-8-20)17-29-32(24)21-9-11-22(35-4)12-10-21/h5-12,17-18H,13-16H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).