N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide

C22H23ClF3N3O3 — CID 10140049

IUPACN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H23ClF3N3O3/c23-17-9-8-14(12-27)15(11-17)13-28-19(30)18-7-4-10-29(18)20(31)21(32,22(24,25)26)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,18,32H,4,7,10,12-13,27H2,(H,28,30)
InChIKeyODGMERPRYZIVGJ-UHFFFAOYSA-N
MW469.89 g/mol
LogP2.86
Rot. Bonds6

About N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 10140049) has the molecular formula C22H23ClF3N3O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID10140049
Molecular FormulaC22H23ClF3N3O3
Molecular Weight469.89 g/mol
Exact Mass469.14
IUPAC NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H23ClF3N3O3/c23-17-9-8-14(12-27)15(11-17)13-28-19(30)18-7-4-10-29(18)20(31)21(32,22(24,25)26)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,18,32H,4,7,10,12-13,27H2,(H,28,30)
InChIKeyODGMERPRYZIVGJ-UHFFFAOYSA-N
XLogP2.86
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide (CID 10140049) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is ODGMERPRYZIVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O3/c23-17-9-8-14(12-27)15(11-17)13-28-19(30)18-7-4-10-29(18)20(31)21(32,22(24,25)26)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,18,32H,4,7,10,12-13,27H2,(H,28,30).
What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide?
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 469.89 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10140049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).