[1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate

C26H29F3N2O6S — CID 22118446

IUPAC[1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate
SMILESCCn1ncc(C(=O)c2cc(C)c3c(c2C(F)(F)F)C(=O)C(C)(C)CS3(=O)=O)c1OC(=O)C1CCCCC1
InChIInChI=1S/C26H29F3N2O6S/c1-5-31-23(37-24(34)15-9-7-6-8-10-15)17(12-30-31)20(32)16-11-14(2)21-18(19(16)26(27,28)29)22(33)25(3,4)13-38(21,35)36/h11-12,15H,5-10,13H2,1-4H3
InChIKeyRGHDNGDBLVICGK-UHFFFAOYSA-N
MW554.59 g/mol
LogP4.94
Rot. Bonds5

About [1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate

[1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate (PubChem CID 22118446) has the molecular formula C26H29F3N2O6S and a molecular weight of 554.59 g/mol. Its IUPAC name is [1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate
PubChem CID22118446
Molecular FormulaC26H29F3N2O6S
Molecular Weight554.59 g/mol
Exact Mass554.17
IUPAC Name[1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate
SMILESCCn1ncc(C(=O)c2cc(C)c3c(c2C(F)(F)F)C(=O)C(C)(C)CS3(=O)=O)c1OC(=O)C1CCCCC1
InChIInChI=1S/C26H29F3N2O6S/c1-5-31-23(37-24(34)15-9-7-6-8-10-15)17(12-30-31)20(32)16-11-14(2)21-18(19(16)26(27,28)29)22(33)25(3,4)13-38(21,35)36/h11-12,15H,5-10,13H2,1-4H3
InChIKeyRGHDNGDBLVICGK-UHFFFAOYSA-N
XLogP4.94
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate?
The IUPAC name of [1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate (CID 22118446) is [1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate.
What is the SMILES notation for [1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate?
The canonical SMILES for [1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate is CCn1ncc(C(=O)c2cc(C)c3c(c2C(F)(F)F)C(=O)C(C)(C)CS3(=O)=O)c1OC(=O)C1CCCCC1.
What is the InChIKey of [1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate?
The InChIKey is RGHDNGDBLVICGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O6S/c1-5-31-23(37-24(34)15-9-7-6-8-10-15)17(12-30-31)20(32)16-11-14(2)21-18(19(16)26(27,28)29)22(33)25(3,4)13-38(21,35)36/h11-12,15H,5-10,13H2,1-4H3.
What are the key properties of [1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate?
[1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate has a molecular weight of 554.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-[3,3,8-trimethyl-1,1,4-trioxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]pyrazol-5-yl] cyclohexanecarboxylate is sourced from PubChem (CID 22118446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).