4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate

C15H19F3N4O4 — CID 68629769

IUPAC4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate
SMILESCO[C@H]1C[NH2+]CC[C@H]1NC(=O)c1cc(C#N)c(C)[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H18N4O2.C2HF3O2/c1-8-9(6-14)5-11(16-8)13(18)17-10-3-4-15-7-12(10)19-2;3-2(4,5)1(6)7/h5,10,12,15-16H,3-4,7H2,1-2H3,(H,17,18);(H,6,7)/t10-,12+;/m1./s1
InChIKeySZAGSKKTPDMQBJ-IYJPBCIQSA-N
MW376.34 g/mol
LogP-1.43
Rot. Bonds3

About 4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate

4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate (PubChem CID 68629769) has the molecular formula C15H19F3N4O4 and a molecular weight of 376.34 g/mol. Its IUPAC name is 4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate
PubChem CID68629769
Molecular FormulaC15H19F3N4O4
Molecular Weight376.34 g/mol
Exact Mass376.14
IUPAC Name4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate
SMILESCO[C@H]1C[NH2+]CC[C@H]1NC(=O)c1cc(C#N)c(C)[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H18N4O2.C2HF3O2/c1-8-9(6-14)5-11(16-8)13(18)17-10-3-4-15-7-12(10)19-2;3-2(4,5)1(6)7/h5,10,12,15-16H,3-4,7H2,1-2H3,(H,17,18);(H,6,7)/t10-,12+;/m1./s1
InChIKeySZAGSKKTPDMQBJ-IYJPBCIQSA-N
XLogP-1.43
TPSA134.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of 4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate (CID 68629769) is 4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for 4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate is CO[C@H]1C[NH2+]CC[C@H]1NC(=O)c1cc(C#N)c(C)[nH]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is SZAGSKKTPDMQBJ-IYJPBCIQSA-N. The full InChI is InChI=1S/C13H18N4O2.C2HF3O2/c1-8-9(6-14)5-11(16-8)13(18)17-10-3-4-15-7-12(10)19-2;3-2(4,5)1(6)7/h5,10,12,15-16H,3-4,7H2,1-2H3,(H,17,18);(H,6,7)/t10-,12+;/m1./s1.
What are the key properties of 4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate?
4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 376.34 g/mol, XLogP of -1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3S,4R)-3-methoxypiperidin-1-ium-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 68629769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).