N-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide

C19H27FN3O2+ — CID 3347137

IUPACN-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide
SMILESC[N+]1(C(=O)Nc2ccc(F)cc2)CCC(CCN2CCCC2=O)CC1
InChIInChI=1S/C19H26FN3O2/c1-23(19(25)21-17-6-4-16(20)5-7-17)13-9-15(10-14-23)8-12-22-11-2-3-18(22)24/h4-7,15H,2-3,8-14H2,1H3/p+1
InChIKeyMTJUTTNZRWXRSS-UHFFFAOYSA-O
MW348.44 g/mol
LogP3.23
Rot. Bonds4

About N-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide

N-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide (PubChem CID 3347137) has the molecular formula C19H27FN3O2+ and a molecular weight of 348.44 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide
PubChem CID3347137
Molecular FormulaC19H27FN3O2+
Molecular Weight348.44 g/mol
Exact Mass348.21
IUPAC NameN-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide
SMILESC[N+]1(C(=O)Nc2ccc(F)cc2)CCC(CCN2CCCC2=O)CC1
InChIInChI=1S/C19H26FN3O2/c1-23(19(25)21-17-6-4-16(20)5-7-17)13-9-15(10-14-23)8-12-22-11-2-3-18(22)24/h4-7,15H,2-3,8-14H2,1H3/p+1
InChIKeyMTJUTTNZRWXRSS-UHFFFAOYSA-O
XLogP3.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide (CID 3347137) is N-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide is C[N+]1(C(=O)Nc2ccc(F)cc2)CCC(CCN2CCCC2=O)CC1.
What is the InChIKey of N-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide?
The InChIKey is MTJUTTNZRWXRSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26FN3O2/c1-23(19(25)21-17-6-4-16(20)5-7-17)13-9-15(10-14-23)8-12-22-11-2-3-18(22)24/h4-7,15H,2-3,8-14H2,1H3/p+1.
What are the key properties of N-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide?
N-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide has a molecular weight of 348.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide is sourced from PubChem (CID 3347137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).