2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C13H18F3N3O — CID 79103929

IUPAC2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCNC(c1ccn(CC(=O)NCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H18F3N3O/c1-17-12(9-2-3-9)10-4-5-19(6-10)7-11(20)18-8-13(14,15)16/h4-6,9,12,17H,2-3,7-8H2,1H3,(H,18,20)
InChIKeyHDBKAVNEDRSIOL-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.84
Rot. Bonds6

About 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 79103929) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID79103929
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCNC(c1ccn(CC(=O)NCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C13H18F3N3O/c1-17-12(9-2-3-9)10-4-5-19(6-10)7-11(20)18-8-13(14,15)16/h4-6,9,12,17H,2-3,7-8H2,1H3,(H,18,20)
InChIKeyHDBKAVNEDRSIOL-UHFFFAOYSA-N
XLogP1.84
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 79103929) is 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is CNC(c1ccn(CC(=O)NCC(F)(F)F)c1)C1CC1.
What is the InChIKey of 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is HDBKAVNEDRSIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-17-12(9-2-3-9)10-4-5-19(6-10)7-11(20)18-8-13(14,15)16/h4-6,9,12,17H,2-3,7-8H2,1H3,(H,18,20).
What are the key properties of 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 289.30 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 79103929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).