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

C18H25F3N2O4 — CID 17087946

IUPACmethyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCCCC(=O)NC1(C(F)(F)F)C(=O)N(C2CCCC2)C(C)=C1C(=O)OC
InChIInChI=1S/C18H25F3N2O4/c1-4-5-10-13(24)22-17(18(19,20)21)14(15(25)27-3)11(2)23(16(17)26)12-8-6-7-9-12/h12H,4-10H2,1-3H3,(H,22,24)
InChIKeySMPGEMUAIREVJK-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.83
Rot. Bonds6

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

methyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 17087946) has the molecular formula C18H25F3N2O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID17087946
Molecular FormulaC18H25F3N2O4
Molecular Weight390.40 g/mol
Exact Mass390.18
IUPAC Namemethyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCCCC(=O)NC1(C(F)(F)F)C(=O)N(C2CCCC2)C(C)=C1C(=O)OC
InChIInChI=1S/C18H25F3N2O4/c1-4-5-10-13(24)22-17(18(19,20)21)14(15(25)27-3)11(2)23(16(17)26)12-8-6-7-9-12/h12H,4-10H2,1-3H3,(H,22,24)
InChIKeySMPGEMUAIREVJK-UHFFFAOYSA-N
XLogP2.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 17087946) is methyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate is CCCCC(=O)NC1(C(F)(F)F)C(=O)N(C2CCCC2)C(C)=C1C(=O)OC.
What is the InChIKey of methyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is SMPGEMUAIREVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O4/c1-4-5-10-13(24)22-17(18(19,20)21)14(15(25)27-3)11(2)23(16(17)26)12-8-6-7-9-12/h12H,4-10H2,1-3H3,(H,22,24).
What are the key properties of methyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclopentyl-2-methyl-5-oxo-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 17087946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).