N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide

C29H31FN6O — CID 71287417

IUPACN-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCC(c3cc(-c4ccc(F)cc4)nn3-c3ncccn3)C2)cc1
InChIInChI=1S/C29H31FN6O/c1-29(2,3)22-9-13-24(14-10-22)33-28(37)35-17-4-6-21(19-35)26-18-25(20-7-11-23(30)12-8-20)34-36(26)27-31-15-5-16-32-27/h5,7-16,18,21H,4,6,17,19H2,1-3H3,(H,33,37)
InChIKeyNWRKRUJAMAGWIZ-UHFFFAOYSA-N
MW498.61 g/mol
LogP6.18
Rot. Bonds4

About N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide

N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide (PubChem CID 71287417) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide
PubChem CID71287417
Molecular FormulaC29H31FN6O
Molecular Weight498.61 g/mol
Exact Mass498.25
IUPAC NameN-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCCC(c3cc(-c4ccc(F)cc4)nn3-c3ncccn3)C2)cc1
InChIInChI=1S/C29H31FN6O/c1-29(2,3)22-9-13-24(14-10-22)33-28(37)35-17-4-6-21(19-35)26-18-25(20-7-11-23(30)12-8-20)34-36(26)27-31-15-5-16-32-27/h5,7-16,18,21H,4,6,17,19H2,1-3H3,(H,33,37)
InChIKeyNWRKRUJAMAGWIZ-UHFFFAOYSA-N
XLogP6.18
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide (CID 71287417) is N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCCC(c3cc(-c4ccc(F)cc4)nn3-c3ncccn3)C2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide?
The InChIKey is NWRKRUJAMAGWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O/c1-29(2,3)22-9-13-24(14-10-22)33-28(37)35-17-4-6-21(19-35)26-18-25(20-7-11-23(30)12-8-20)34-36(26)27-31-15-5-16-32-27/h5,7-16,18,21H,4,6,17,19H2,1-3H3,(H,33,37).
What are the key properties of N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide?
N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 71287417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).