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

C26H34F3N3O3 — CID 69096510

IUPAC2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid
SMILESCC(C)(C)N(C(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1)C(C)(C)C(=O)O
InChIInChI=1S/C26H34F3N3O3/c1-24(2,3)32(25(4,5)23(34)35)22(33)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-15-21(31-30-20)26(27,28)29/h10-13,15-17H,6-9,14H2,1-5H3,(H,30,31)(H,34,35)
InChIKeyLHVQOYQFZCILIY-UHFFFAOYSA-N
MW493.57 g/mol
LogP6.25
Rot. Bonds6

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

2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid (PubChem CID 69096510) has the molecular formula C26H34F3N3O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid
PubChem CID69096510
Molecular FormulaC26H34F3N3O3
Molecular Weight493.57 g/mol
Exact Mass493.26
IUPAC Name2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid
SMILESCC(C)(C)N(C(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1)C(C)(C)C(=O)O
InChIInChI=1S/C26H34F3N3O3/c1-24(2,3)32(25(4,5)23(34)35)22(33)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-15-21(31-30-20)26(27,28)29/h10-13,15-17H,6-9,14H2,1-5H3,(H,30,31)(H,34,35)
InChIKeyLHVQOYQFZCILIY-UHFFFAOYSA-N
XLogP6.25
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid (CID 69096510) is 2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid is CC(C)(C)N(C(=O)CC1CCC(c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2)CC1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is LHVQOYQFZCILIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O3/c1-24(2,3)32(25(4,5)23(34)35)22(33)14-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-15-21(31-30-20)26(27,28)29/h10-13,15-17H,6-9,14H2,1-5H3,(H,30,31)(H,34,35).
What are the key properties of 2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid?
2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 493.57 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[2-[4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]cyclohexyl]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 69096510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).