methyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate

C15H20F3N3O3 — CID 84597767

IUPACmethyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)cc1NC(=O)CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O3/c1-9-7-11(13(19-9)14(23)24-2)20-12(22)8-21-5-3-10(4-6-21)15(16,17)18/h7,10,19H,3-6,8H2,1-2H3,(H,20,22)
InChIKeyHESSAMKVHZVGNS-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.32
Rot. Bonds4

About methyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate

methyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 84597767) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is methyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID84597767
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Namemethyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)cc1NC(=O)CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O3/c1-9-7-11(13(19-9)14(23)24-2)20-12(22)8-21-5-3-10(4-6-21)15(16,17)18/h7,10,19H,3-6,8H2,1-2H3,(H,20,22)
InChIKeyHESSAMKVHZVGNS-UHFFFAOYSA-N
XLogP2.32
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate (CID 84597767) is methyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)cc1NC(=O)CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of methyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is HESSAMKVHZVGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-9-7-11(13(19-9)14(23)24-2)20-12(22)8-21-5-3-10(4-6-21)15(16,17)18/h7,10,19H,3-6,8H2,1-2H3,(H,20,22).
What are the key properties of methyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate?
methyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 84597767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).