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

C26H35F3N4O2 — CID 155520602

IUPACtert-butyl 4-[[1-cyclohexyl-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(C3CCCCC3)n2)CC1
InChIInChI=1S/C26H35F3N4O2/c1-25(2,3)35-24(34)32-15-13-31(14-16-32)18-21-17-23(33(30-21)22-7-5-4-6-8-22)19-9-11-20(12-10-19)26(27,28)29/h9-12,17,22H,4-8,13-16,18H2,1-3H3
InChIKeyPYSFHWDMLOJOFY-UHFFFAOYSA-N
MW492.59 g/mol
LogP6.13
Rot. Bonds4

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

tert-butyl 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 155520602) has the molecular formula C26H35F3N4O2 and a molecular weight of 492.59 g/mol. Its IUPAC name is tert-butyl 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate
PubChem CID155520602
Molecular FormulaC26H35F3N4O2
Molecular Weight492.59 g/mol
Exact Mass492.27
IUPAC Nametert-butyl 4-[[1-cyclohexyl-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(C3CCCCC3)n2)CC1
InChIInChI=1S/C26H35F3N4O2/c1-25(2,3)35-24(34)32-15-13-31(14-16-32)18-21-17-23(33(30-21)22-7-5-4-6-8-22)19-9-11-20(12-10-19)26(27,28)29/h9-12,17,22H,4-8,13-16,18H2,1-3H3
InChIKeyPYSFHWDMLOJOFY-UHFFFAOYSA-N
XLogP6.13
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate (CID 155520602) is tert-butyl 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-cyclohexyl-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(C3CCCCC3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is PYSFHWDMLOJOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O2/c1-25(2,3)35-24(34)32-15-13-31(14-16-32)18-21-17-23(33(30-21)22-7-5-4-6-8-22)19-9-11-20(12-10-19)26(27,28)29/h9-12,17,22H,4-8,13-16,18H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 492.59 g/mol, XLogP of 6.13, 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-cyclohexyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155520602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).