2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide

C16H21F4N3O — CID 120773236

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC1(CN)CCN(CC(=O)NCc2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C16H21F4N3O/c1-15(9-21)4-5-23(10-15)8-14(24)22-7-11-2-3-12(17)6-13(11)16(18,19)20/h2-3,6H,4-5,7-10,21H2,1H3,(H,22,24)
InChIKeyUHAPWJPUVNCVQD-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.13
Rot. Bonds5

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 120773236) has the molecular formula C16H21F4N3O and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID120773236
Molecular FormulaC16H21F4N3O
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC1(CN)CCN(CC(=O)NCc2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C16H21F4N3O/c1-15(9-21)4-5-23(10-15)8-14(24)22-7-11-2-3-12(17)6-13(11)16(18,19)20/h2-3,6H,4-5,7-10,21H2,1H3,(H,22,24)
InChIKeyUHAPWJPUVNCVQD-UHFFFAOYSA-N
XLogP2.13
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide (CID 120773236) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide is CC1(CN)CCN(CC(=O)NCc2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is UHAPWJPUVNCVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N3O/c1-15(9-21)4-5-23(10-15)8-14(24)22-7-11-2-3-12(17)6-13(11)16(18,19)20/h2-3,6H,4-5,7-10,21H2,1H3,(H,22,24).
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 347.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 120773236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).