4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid

C20H22ClFN2O2 — CID 122032359

IUPAC4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid
SMILESCN1CCC(CNCc2ccc(C(=O)O)cc2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H22ClFN2O2/c1-24-9-8-16(19(24)15-6-7-17(21)18(22)10-15)12-23-11-13-2-4-14(5-3-13)20(25)26/h2-7,10,16,19,23H,8-9,11-12H2,1H3,(H,25,26)
InChIKeyWMANBSXTLQDTOU-UHFFFAOYSA-N
MW376.86 g/mol
LogP3.96
Rot. Bonds6

About 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid

4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid (PubChem CID 122032359) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid
PubChem CID122032359
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid
SMILESCN1CCC(CNCc2ccc(C(=O)O)cc2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H22ClFN2O2/c1-24-9-8-16(19(24)15-6-7-17(21)18(22)10-15)12-23-11-13-2-4-14(5-3-13)20(25)26/h2-7,10,16,19,23H,8-9,11-12H2,1H3,(H,25,26)
InChIKeyWMANBSXTLQDTOU-UHFFFAOYSA-N
XLogP3.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid (CID 122032359) is 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid is CN1CCC(CNCc2ccc(C(=O)O)cc2)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid?
The InChIKey is WMANBSXTLQDTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-24-9-8-16(19(24)15-6-7-17(21)18(22)10-15)12-23-11-13-2-4-14(5-3-13)20(25)26/h2-7,10,16,19,23H,8-9,11-12H2,1H3,(H,25,26).
What are the key properties of 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid?
4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid has a molecular weight of 376.86 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122032359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).