N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

C12H17F3N2O3 — CID 106243525

IUPACN-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESCOCC(O)CCNC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-20-7-9(18)4-5-16-11(19)10-3-2-6-17(10)8-12(13,14)15/h2-3,6,9,18H,4-5,7-8H2,1H3,(H,16,19)
InChIKeyLGDIFPWTGYGKCW-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.18
Rot. Bonds7

About N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (PubChem CID 106243525) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
PubChem CID106243525
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC NameN-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESCOCC(O)CCNC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C12H17F3N2O3/c1-20-7-9(18)4-5-16-11(19)10-3-2-6-17(10)8-12(13,14)15/h2-3,6,9,18H,4-5,7-8H2,1H3,(H,16,19)
InChIKeyLGDIFPWTGYGKCW-UHFFFAOYSA-N
XLogP1.18
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (CID 106243525) is N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is COCC(O)CCNC(=O)c1cccn1CC(F)(F)F.
What is the InChIKey of N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The InChIKey is LGDIFPWTGYGKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-20-7-9(18)4-5-16-11(19)10-3-2-6-17(10)8-12(13,14)15/h2-3,6,9,18H,4-5,7-8H2,1H3,(H,16,19).
What are the key properties of N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide has a molecular weight of 294.27 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 106243525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).