N-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C23H28F3N4O3+ — CID 68730272

IUPACN-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CCC[N+]1(c1ccc(NC(=O)c2cccnc2)cc1)C1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O.C2HF3O2/c1-16-4-3-13-25(16,20-10-12-23-15-20)19-8-6-18(7-9-19)24-21(26)17-5-2-11-22-14-17;3-2(4,5)1(6)7/h2,5-9,11,14,16,20,23H,3-4,10,12-13,15H2,1H3;(H,6,7)/p+1
InChIKeyIOOVCVAZPVZTMD-UHFFFAOYSA-O
MW465.50 g/mol
LogP3.82
Rot. Bonds4

About N-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68730272) has the molecular formula C23H28F3N4O3+ and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68730272
Molecular FormulaC23H28F3N4O3+
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC NameN-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1CCC[N+]1(c1ccc(NC(=O)c2cccnc2)cc1)C1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O.C2HF3O2/c1-16-4-3-13-25(16,20-10-12-23-15-20)19-8-6-18(7-9-19)24-21(26)17-5-2-11-22-14-17;3-2(4,5)1(6)7/h2,5-9,11,14,16,20,23H,3-4,10,12-13,15H2,1H3;(H,6,7)/p+1
InChIKeyIOOVCVAZPVZTMD-UHFFFAOYSA-O
XLogP3.82
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 68730272) is N-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CC1CCC[N+]1(c1ccc(NC(=O)c2cccnc2)cc1)C1CCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IOOVCVAZPVZTMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O.C2HF3O2/c1-16-4-3-13-25(16,20-10-12-23-15-20)19-8-6-18(7-9-19)24-21(26)17-5-2-11-22-14-17;3-2(4,5)1(6)7/h2,5-9,11,14,16,20,23H,3-4,10,12-13,15H2,1H3;(H,6,7)/p+1.
What are the key properties of N-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 465.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68730272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).