[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C25H27F4N5O — CID 2810089

IUPAC[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C25H27F4N5O/c1-24(2,3)21-14-20(34(31-21)16-17-4-7-19(26)8-5-17)23(35)33-12-10-32(11-13-33)22-9-6-18(15-30-22)25(27,28)29/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyXKNNIAFPEXKPSJ-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.74
Rot. Bonds4

About [3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 2810089) has the molecular formula C25H27F4N5O and a molecular weight of 489.52 g/mol. Its IUPAC name is [3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID2810089
Molecular FormulaC25H27F4N5O
Molecular Weight489.52 g/mol
Exact Mass489.22
IUPAC Name[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C25H27F4N5O/c1-24(2,3)21-14-20(34(31-21)16-17-4-7-19(26)8-5-17)23(35)33-12-10-32(11-13-33)22-9-6-18(15-30-22)25(27,28)29/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyXKNNIAFPEXKPSJ-UHFFFAOYSA-N
XLogP4.74
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 2810089) is [3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC(C)(C)c1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of [3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is XKNNIAFPEXKPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O/c1-24(2,3)21-14-20(34(31-21)16-17-4-7-19(26)8-5-17)23(35)33-12-10-32(11-13-33)22-9-6-18(15-30-22)25(27,28)29/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of [3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 489.52 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2810089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).