tert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

C26H32F3N5O5S — CID 163202216

IUPACtert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(-c3cccc(S(C)(=O)=O)c3)[nH]n(-c3cc(C(F)(F)F)[nH]n3)c2=O)CC1
InChIInChI=1S/C26H32F3N5O5S/c1-25(2,3)39-24(36)33-12-10-16(11-13-33)8-9-19-22(17-6-5-7-18(14-17)40(4,37)38)32-34(23(19)35)21-15-20(30-31-21)26(27,28)29/h5-7,14-16,32H,8-13H2,1-4H3,(H,30,31)
InChIKeyAIPZJXZIVDBKBQ-UHFFFAOYSA-N
MW583.63 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 163202216) has the molecular formula C26H32F3N5O5S and a molecular weight of 583.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
PubChem CID163202216
Molecular FormulaC26H32F3N5O5S
Molecular Weight583.63 g/mol
Exact Mass583.21
IUPAC Nametert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(-c3cccc(S(C)(=O)=O)c3)[nH]n(-c3cc(C(F)(F)F)[nH]n3)c2=O)CC1
InChIInChI=1S/C26H32F3N5O5S/c1-25(2,3)39-24(36)33-12-10-16(11-13-33)8-9-19-22(17-6-5-7-18(14-17)40(4,37)38)32-34(23(19)35)21-15-20(30-31-21)26(27,28)29/h5-7,14-16,32H,8-13H2,1-4H3,(H,30,31)
InChIKeyAIPZJXZIVDBKBQ-UHFFFAOYSA-N
XLogP4.56
TPSA130.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.63
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (CID 163202216) is tert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2c(-c3cccc(S(C)(=O)=O)c3)[nH]n(-c3cc(C(F)(F)F)[nH]n3)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is AIPZJXZIVDBKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O5S/c1-25(2,3)39-24(36)33-12-10-16(11-13-33)8-9-19-22(17-6-5-7-18(14-17)40(4,37)38)32-34(23(19)35)21-15-20(30-31-21)26(27,28)29/h5-7,14-16,32H,8-13H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 583.63 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-(3-methylsulfonylphenyl)-3-oxo-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 163202216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).