tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate

C26H28F4N4O2 — CID 155531228

IUPACtert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H28F4N4O2/c1-25(2,3)36-24(35)33-14-12-32(13-15-33)17-21-16-23(18-4-6-19(7-5-18)26(28,29)30)34(31-21)22-10-8-20(27)9-11-22/h4-11,16H,12-15,17H2,1-3H3
InChIKeyKOYFVLDSPTZPLZ-UHFFFAOYSA-N
MW504.53 g/mol
LogP5.75
Rot. Bonds4

About tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 155531228) has the molecular formula C26H28F4N4O2 and a molecular weight of 504.53 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate
PubChem CID155531228
Molecular FormulaC26H28F4N4O2
Molecular Weight504.53 g/mol
Exact Mass504.21
IUPAC Nametert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H28F4N4O2/c1-25(2,3)36-24(35)33-14-12-32(13-15-33)17-21-16-23(18-4-6-19(7-5-18)26(28,29)30)34(31-21)22-10-8-20(27)9-11-22/h4-11,16H,12-15,17H2,1-3H3
InChIKeyKOYFVLDSPTZPLZ-UHFFFAOYSA-N
XLogP5.75
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 3-(1,5-diphenylpyrazol-3-yl)azetidine-1-carboxylate
CID 137648891
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 89682527
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(2-methyl-5-phenylpyrazol-3-yl)methyl]piperazine-1-carboxylate
CID 89682653
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 89682719
Tert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate
CID 155521275
1-[[1-(4-Fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]-4-methoxypiperidine
CID 155536978
1-[[1-(4-Fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]-4-methoxypiperidine
CID 155542932
1-[[1-(4-Fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane
CID 155552587
1-[3-(4-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71532981
1-[1-[(4-fluorophenyl)methyl]-3-[6-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533188
1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533190
tert-butyl (6R)-3-[4-(carbamoylamino)-2,5-difluorophenyl]-2-(2,6-diethylphenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 139296396

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate (CID 155531228) is tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is KOYFVLDSPTZPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N4O2/c1-25(2,3)36-24(35)33-14-12-32(13-15-33)17-21-16-23(18-4-6-19(7-5-18)26(28,29)30)34(31-21)22-10-8-20(27)9-11-22/h4-11,16H,12-15,17H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 504.53 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155531228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).