N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

C13H18F3N3O — CID 114696598

IUPACN-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESCC1(NC(=O)c2cccn2CC(F)(F)F)CCNCC1
InChIInChI=1S/C13H18F3N3O/c1-12(4-6-17-7-5-12)18-11(20)10-3-2-8-19(10)9-13(14,15)16/h2-3,8,17H,4-7,9H2,1H3,(H,18,20)
InChIKeyRHMFZVGDNQWYSY-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.92
Rot. Bonds3

About N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (PubChem CID 114696598) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
PubChem CID114696598
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC NameN-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESCC1(NC(=O)c2cccn2CC(F)(F)F)CCNCC1
InChIInChI=1S/C13H18F3N3O/c1-12(4-6-17-7-5-12)18-11(20)10-3-2-8-19(10)9-13(14,15)16/h2-3,8,17H,4-7,9H2,1H3,(H,18,20)
InChIKeyRHMFZVGDNQWYSY-UHFFFAOYSA-N
XLogP1.92
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (CID 114696598) is N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is CC1(NC(=O)c2cccn2CC(F)(F)F)CCNCC1.
What is the InChIKey of N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The InChIKey is RHMFZVGDNQWYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-12(4-6-17-7-5-12)18-11(20)10-3-2-8-19(10)9-13(14,15)16/h2-3,8,17H,4-7,9H2,1H3,(H,18,20).
What are the key properties of N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide has a molecular weight of 289.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 114696598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).