(2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide

C16H23ClFN3O2 — CID 95155338

IUPAC(2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide
SMILESCOCCN(C)C[C@@H]1CCCN1C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H23ClFN3O2/c1-20(8-9-23-2)11-13-4-3-7-21(13)16(22)19-15-6-5-12(17)10-14(15)18/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyGFLQXJHUTKJTGH-ZDUSSCGKSA-N
MW343.83 g/mol
LogP3.05
Rot. Bonds6

About (2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide

(2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide (PubChem CID 95155338) has the molecular formula C16H23ClFN3O2 and a molecular weight of 343.83 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide
PubChem CID95155338
Molecular FormulaC16H23ClFN3O2
Molecular Weight343.83 g/mol
Exact Mass343.15
IUPAC Name(2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide
SMILESCOCCN(C)C[C@@H]1CCCN1C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H23ClFN3O2/c1-20(8-9-23-2)11-13-4-3-7-21(13)16(22)19-15-6-5-12(17)10-14(15)18/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,19,22)/t13-/m0/s1
InChIKeyGFLQXJHUTKJTGH-ZDUSSCGKSA-N
XLogP3.05
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide (CID 95155338) is (2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide is COCCN(C)C[C@@H]1CCCN1C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of (2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide?
The InChIKey is GFLQXJHUTKJTGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23ClFN3O2/c1-20(8-9-23-2)11-13-4-3-7-21(13)16(22)19-15-6-5-12(17)10-14(15)18/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide?
(2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide has a molecular weight of 343.83 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-2-fluorophenyl)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 95155338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).