N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide

C20H20F3N3O2 — CID 120605691

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
SMILESNCc1cc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)16-6-14(10-24)7-17(9-16)25-19(28)15-8-18(27)26(12-15)11-13-4-2-1-3-5-13/h1-7,9,15H,8,10-12,24H2,(H,25,28)
InChIKeyKDRZXFIQKJJXIG-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.15
Rot. Bonds5

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 120605691) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
PubChem CID120605691
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
SMILESNCc1cc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)16-6-14(10-24)7-17(9-16)25-19(28)15-8-18(27)26(12-15)11-13-4-2-1-3-5-13/h1-7,9,15H,8,10-12,24H2,(H,25,28)
InChIKeyKDRZXFIQKJJXIG-UHFFFAOYSA-N
XLogP3.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 93018032
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 120605553
N-(3-ethynylphenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 46485210
(3S)-1-benzyl-5-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 25331872
(3R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 93018081
1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113183765
1-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 55757120
N-(2-iodophenyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55738631
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
5-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55756656
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
CID 120605415
N-[3-(difluoromethoxy)phenyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55743073

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide (CID 120605691) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide is NCc1cc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KDRZXFIQKJJXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c21-20(22,23)16-6-14(10-24)7-17(9-16)25-19(28)15-8-18(27)26(12-15)11-13-4-2-1-3-5-13/h1-7,9,15H,8,10-12,24H2,(H,25,28).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 391.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 120605691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).