1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one

C20H26ClF3N5O2+ — CID 165408394

IUPAC1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one
SMILESNCC1CCN(C2C(N3CCCC3=O)CNC(c3ccc(C(F)(F)F)c(Cl)c3)[N+]2=O)C1
InChIInChI=1S/C20H26ClF3N5O2/c21-15-8-13(3-4-14(15)20(22,23)24)18-26-10-16(28-6-1-2-17(28)30)19(29(18)31)27-7-5-12(9-25)11-27/h3-4,8,12,16,18-19,26H,1-2,5-7,9-11,25H2/q+1
InChIKeyPZAHKPKOXZQDPX-UHFFFAOYSA-N
MW460.91 g/mol
LogP2.34
Rot. Bonds4

About 1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one

1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one (PubChem CID 165408394) has the molecular formula C20H26ClF3N5O2+ and a molecular weight of 460.91 g/mol. Its IUPAC name is 1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one
PubChem CID165408394
Molecular FormulaC20H26ClF3N5O2+
Molecular Weight460.91 g/mol
Exact Mass460.17
IUPAC Name1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one
SMILESNCC1CCN(C2C(N3CCCC3=O)CNC(c3ccc(C(F)(F)F)c(Cl)c3)[N+]2=O)C1
InChIInChI=1S/C20H26ClF3N5O2/c21-15-8-13(3-4-14(15)20(22,23)24)18-26-10-16(28-6-1-2-17(28)30)19(29(18)31)27-7-5-12(9-25)11-27/h3-4,8,12,16,18-19,26H,1-2,5-7,9-11,25H2/q+1
InChIKeyPZAHKPKOXZQDPX-UHFFFAOYSA-N
XLogP2.34
TPSA81.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

US10285989, Example 80
CID 145996161
US9815796, Example 181
CID 139268112
US9815796, Example 229
CID 139268160
(S)-N-((R or S)-(3-chloro-4-fluoro-phenyl)(cis-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl)methyl)-2-oxoimidazolidine-4-carboxamide
CID 166905047
US11802122, Example 77B
CID 169429120
(4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 162520750
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 20851444
US11802122, Example 77A
CID 178348103
N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 162520830
(4S)-N-[[(2S,6S)-2-amino-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-(3-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 163778139
N-[[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)-1,3-diazinan-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide
CID 165408114
N-[[2-(3-chloro-4-methylphenyl)-1-oxo-4-piperazin-1-yl-1,3-diazinan-1-ium-5-yl]methyl]-1-fluoro-N-methylcyclopropane-1-carboxamide
CID 165408124

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one?
The IUPAC name of 1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one (CID 165408394) is 1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one is NCC1CCN(C2C(N3CCCC3=O)CNC(c3ccc(C(F)(F)F)c(Cl)c3)[N+]2=O)C1.
What is the InChIKey of 1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one?
The InChIKey is PZAHKPKOXZQDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N5O2/c21-15-8-13(3-4-14(15)20(22,23)24)18-26-10-16(28-6-1-2-17(28)30)19(29(18)31)27-7-5-12(9-25)11-27/h3-4,8,12,16,18-19,26H,1-2,5-7,9-11,25H2/q+1.
What are the key properties of 1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one?
1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one has a molecular weight of 460.91 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(aminomethyl)pyrrolidin-1-yl]-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-oxo-1,3-diazinan-1-ium-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 165408394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).