(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide

C15H15ClF4N2O2 — CID 162536141

IUPAC(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)[C@@H]1CCC(=O)N1CC[18F]
InChIInChI=1S/C15H15ClF4N2O2/c16-13-9(2-1-3-10(13)15(18,19)20)8-21-14(24)11-4-5-12(23)22(11)7-6-17/h1-3,11H,4-8H2,(H,21,24)/t11-/m0/s1/i17-1
InChIKeyVMCWZOBFKJDCHY-RJTRXXBVSA-N
MW365.74 g/mol
LogP2.94
Rot. Bonds5

About (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 162536141) has the molecular formula C15H15ClF4N2O2 and a molecular weight of 365.74 g/mol. Its IUPAC name is (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID162536141
Molecular FormulaC15H15ClF4N2O2
Molecular Weight365.74 g/mol
Exact Mass365.08
IUPAC Name(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1Cl)[C@@H]1CCC(=O)N1CC[18F]
InChIInChI=1S/C15H15ClF4N2O2/c16-13-9(2-1-3-10(13)15(18,19)20)8-21-14(24)11-4-5-12(23)22(11)7-6-17/h1-3,11H,4-8H2,(H,21,24)/t11-/m0/s1/i17-1
InChIKeyVMCWZOBFKJDCHY-RJTRXXBVSA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide (CID 162536141) is (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1Cl)[C@@H]1CCC(=O)N1CC[18F].
What is the InChIKey of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is VMCWZOBFKJDCHY-RJTRXXBVSA-N. The full InChI is InChI=1S/C15H15ClF4N2O2/c16-13-9(2-1-3-10(13)15(18,19)20)8-21-14(24)11-4-5-12(23)22(11)7-6-17/h1-3,11H,4-8H2,(H,21,24)/t11-/m0/s1/i17-1.
What are the key properties of (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 365.74 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-(18F)fluoroethyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 162536141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).