2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C12H18F3N3O — CID 66405738

IUPAC2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCNCc1ccn(CC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O/c1-2-4-16-6-10-3-5-18(7-10)8-11(19)17-9-12(13,14)15/h3,5,7,16H,2,4,6,8-9H2,1H3,(H,17,19)
InChIKeyDZXPGUSURYOQHO-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.67
Rot. Bonds7

About 2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 66405738) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID66405738
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCNCc1ccn(CC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O/c1-2-4-16-6-10-3-5-18(7-10)8-11(19)17-9-12(13,14)15/h3,5,7,16H,2,4,6,8-9H2,1H3,(H,17,19)
InChIKeyDZXPGUSURYOQHO-UHFFFAOYSA-N
XLogP1.67
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-2-(1H-pyrrol-1-yl)acetamide
CID 3239634
1-ethyl-5-oxo-N-[2-(1H-pyrrol-1-yl)ethyl]-3-pyrrolidinecarboxamide
CID 71980030
3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 75394161
1H-Pyrrole-1-acetamide
CID 19973177
N-(3-(1H-pyrrol-1-yl)propyl)acetamide
CID 57561805
2-[methyl(propan-2-yl)amino]-N-(2-pyrrol-1-ylethyl)acetamide
CID 71980029
1-[(1-Methylpyrrol-3-yl)methyl]-3-pentan-2-ylurea
CID 72108583
1-(Cyclopropylmethyl)-3-[(1-methylpyrrol-3-yl)methyl]urea
CID 96569199
1-[(1-Amino-3-pyrrol-1-ylpropan-2-yl)amino]-5,5,5-trifluoropent-3-en-2-one
CID 67842886
2,2,2-trifluoro-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106385167
2,2-difluoroethyl(1H-pyrrol-3-ylmethyl)carbamic acid
CID 132088667
N-[2-[3-(trifluoromethyl)pyrrol-1-yl]ethyl]propan-2-amine
CID 137430400

Frequently Asked Questions

What is the IUPAC name of 2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 66405738) is 2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is CCCNCc1ccn(CC(=O)NCC(F)(F)F)c1.
What is the InChIKey of 2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DZXPGUSURYOQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-2-4-16-6-10-3-5-18(7-10)8-11(19)17-9-12(13,14)15/h3,5,7,16H,2,4,6,8-9H2,1H3,(H,17,19).
What are the key properties of 2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 277.29 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(propylaminomethyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 66405738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).