ethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate

C20H29F3N2O4 — CID 2969242

IUPACethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCCCC(=O)NC1(C(F)(F)F)C(=O)N(C2CCCCC2)C(C)=C1C(=O)OCC
InChIInChI=1S/C20H29F3N2O4/c1-4-6-12-15(26)24-19(20(21,22)23)16(17(27)29-5-2)13(3)25(18(19)28)14-10-8-7-9-11-14/h14H,4-12H2,1-3H3,(H,24,26)
InChIKeyKQBAIGIBHFNWIB-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.61
Rot. Bonds7

About ethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate

ethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 2969242) has the molecular formula C20H29F3N2O4 and a molecular weight of 418.46 g/mol. Its IUPAC name is ethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID2969242
Molecular FormulaC20H29F3N2O4
Molecular Weight418.46 g/mol
Exact Mass418.21
IUPAC Nameethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCCCC(=O)NC1(C(F)(F)F)C(=O)N(C2CCCCC2)C(C)=C1C(=O)OCC
InChIInChI=1S/C20H29F3N2O4/c1-4-6-12-15(26)24-19(20(21,22)23)16(17(27)29-5-2)13(3)25(18(19)28)14-10-8-7-9-11-14/h14H,4-12H2,1-3H3,(H,24,26)
InChIKeyKQBAIGIBHFNWIB-UHFFFAOYSA-N
XLogP3.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 2969242) is ethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate is CCCCC(=O)NC1(C(F)(F)F)C(=O)N(C2CCCCC2)C(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is KQBAIGIBHFNWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O4/c1-4-6-12-15(26)24-19(20(21,22)23)16(17(27)29-5-2)13(3)25(18(19)28)14-10-8-7-9-11-14/h14H,4-12H2,1-3H3,(H,24,26).
What are the key properties of ethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate?
ethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 418.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclohexyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 2969242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).