(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C24H35F3N4O3S2 — CID 87384594

IUPAC(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1cc(CCC)[nH]n1
InChIInChI=1S/C24H35F3N4O3S2/c1-5-7-8-9-10-13-31(19-15-17(11-6-2)29-30-19)14-12-18-16-35-22(28-18)36-23(3,4)20(32)34-21(33)24(25,26)27/h15-16H,5-14H2,1-4H3,(H,29,30)
InChIKeyHCJSSTUNLBUJAC-UHFFFAOYSA-N
MW548.70 g/mol
LogP6.34
Rot. Bonds15

About (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 87384594) has the molecular formula C24H35F3N4O3S2 and a molecular weight of 548.70 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID87384594
Molecular FormulaC24H35F3N4O3S2
Molecular Weight548.70 g/mol
Exact Mass548.21
IUPAC Name(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1cc(CCC)[nH]n1
InChIInChI=1S/C24H35F3N4O3S2/c1-5-7-8-9-10-13-31(19-15-17(11-6-2)29-30-19)14-12-18-16-35-22(28-18)36-23(3,4)20(32)34-21(33)24(25,26)27/h15-16H,5-14H2,1-4H3,(H,29,30)
InChIKeyHCJSSTUNLBUJAC-UHFFFAOYSA-N
XLogP6.34
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 87384594) is (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CCCCCCCN(CCc1csc(SC(C)(C)C(=O)OC(=O)C(F)(F)F)n1)c1cc(CCC)[nH]n1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is HCJSSTUNLBUJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N4O3S2/c1-5-7-8-9-10-13-31(19-15-17(11-6-2)29-30-19)14-12-18-16-35-22(28-18)36-23(3,4)20(32)34-21(33)24(25,26)27/h15-16H,5-14H2,1-4H3,(H,29,30).
What are the key properties of (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
(2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 548.70 g/mol, XLogP of 6.34, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[[4-[2-[heptyl-(5-propyl-1H-pyrazol-3-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 87384594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).