N-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

C18H25F3N2O3 — CID 67331193

IUPACN-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N(C)Cc1ccc(C(C)N2CCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O.C2HF3O2/c1-13(18-10-4-5-11-18)16-8-6-15(7-9-16)12-17(3)14(2)19;3-2(4,5)1(6)7/h6-9,13H,4-5,10-12H2,1-3H3;(H,6,7)
InChIKeyQMOSHTKXOVQMIA-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.45
Rot. Bonds4

About N-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid

N-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 67331193) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is N-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID67331193
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC NameN-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N(C)Cc1ccc(C(C)N2CCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O.C2HF3O2/c1-13(18-10-4-5-11-18)16-8-6-15(7-9-16)12-17(3)14(2)19;3-2(4,5)1(6)7/h6-9,13H,4-5,10-12H2,1-3H3;(H,6,7)
InChIKeyQMOSHTKXOVQMIA-UHFFFAOYSA-N
XLogP3.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-N-methyl-N-(1-phenyl-4-pyrrolidin-1-ylbut-2-ynyl)acetamide
CID 44330911
Ethanone, 2,2,2-trifluoro-1-(2-phenyl-1-pyrrolidinyl)-
CID 13496904
N-(alpha-Cyano-4-methylbenzyl)-N-allyltrifluoroacetamide
CID 23566329
Tert-butyl 2-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 126492163
2-Methyl-1-[2-(4-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 20895567
N-[(4-tert-butylphenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 85428369
tert-Butyl (S)-6-(4-(trifluoromethyl)phenyl)-3,6-dihydropyridine-1(2H)-carboxylate
CID 85470684
N-[(S)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 101368631
(5R)-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 132488755
N-[(R)-cyano-(4-methylphenyl)methyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 134917076
Tert-butyl 2-ethenyl-5-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 134960979
Tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 134960982

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 67331193) is N-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)N(C)Cc1ccc(C(C)N2CCCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QMOSHTKXOVQMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.C2HF3O2/c1-13(18-10-4-5-11-18)16-8-6-15(7-9-16)12-17(3)14(2)19;3-2(4,5)1(6)7/h6-9,13H,4-5,10-12H2,1-3H3;(H,6,7).
What are the key properties of N-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid?
N-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 374.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67331193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).