tert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate

C26H34F3N3O3 — CID 25128090

IUPACtert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)NC(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1
InChIInChI=1S/C26H34F3N3O3/c1-24(2,3)35-23(34)25(4,5)30-22(33)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-15-21(32-31-20)26(27,28)29/h10-13,15-17H,6-9,14H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyGYRLUXXYNRKTEY-UHFFFAOYSA-N
MW493.57 g/mol
LogP6.00
Rot. Bonds6

About tert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate

tert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate (PubChem CID 25128090) has the molecular formula C26H34F3N3O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate
PubChem CID25128090
Molecular FormulaC26H34F3N3O3
Molecular Weight493.57 g/mol
Exact Mass493.26
IUPAC Nametert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)NC(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1
InChIInChI=1S/C26H34F3N3O3/c1-24(2,3)35-23(34)25(4,5)30-22(33)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-15-21(32-31-20)26(27,28)29/h10-13,15-17H,6-9,14H2,1-5H3,(H,30,33)(H,31,32)
InChIKeyGYRLUXXYNRKTEY-UHFFFAOYSA-N
XLogP6.00
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate (CID 25128090) is tert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate is CC(C)(C)OC(=O)C(C)(C)NC(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1.
What is the InChIKey of tert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate?
The InChIKey is GYRLUXXYNRKTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O3/c1-24(2,3)35-23(34)25(4,5)30-22(33)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-15-21(32-31-20)26(27,28)29/h10-13,15-17H,6-9,14H2,1-5H3,(H,30,33)(H,31,32).
What are the key properties of tert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate?
tert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate has a molecular weight of 493.57 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]propanoate is sourced from PubChem (CID 25128090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).