lithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate

C22H22F3LiN2O3 — CID 71502473

IUPAClithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
SMILESC[C@H](NC(=O)[C@H]1CCCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)[O-])cc1.[Li+]
InChIInChI=1S/C22H23F3N2O3.Li/c1-14(16-6-8-17(9-7-16)21(29)30)26-20(28)19-3-2-12-27(19)13-15-4-10-18(11-5-15)22(23,24)25;/h4-11,14,19H,2-3,12-13H2,1H3,(H,26,28)(H,29,30);/q;+1/p-1/t14-,19+;/m0./s1
InChIKeyPMYOCTKCWDXTET-OWRLQCHVSA-M
MW426.36 g/mol
LogP-0.09
Rot. Bonds6

About lithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate

lithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate (PubChem CID 71502473) has the molecular formula C22H22F3LiN2O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is lithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namelithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
PubChem CID71502473
Molecular FormulaC22H22F3LiN2O3
Molecular Weight426.36 g/mol
Exact Mass426.17
IUPAC Namelithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
SMILESC[C@H](NC(=O)[C@H]1CCCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)[O-])cc1.[Li+]
InChIInChI=1S/C22H23F3N2O3.Li/c1-14(16-6-8-17(9-7-16)21(29)30)26-20(28)19-3-2-12-27(19)13-15-4-10-18(11-5-15)22(23,24)25;/h4-11,14,19H,2-3,12-13H2,1H3,(H,26,28)(H,29,30);/q;+1/p-1/t14-,19+;/m0./s1
InChIKeyPMYOCTKCWDXTET-OWRLQCHVSA-M
XLogP-0.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate?
The IUPAC name of lithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate (CID 71502473) is lithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for lithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for lithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate is C[C@H](NC(=O)[C@H]1CCCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)[O-])cc1.[Li+].
What is the InChIKey of lithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate?
The InChIKey is PMYOCTKCWDXTET-OWRLQCHVSA-M. The full InChI is InChI=1S/C22H23F3N2O3.Li/c1-14(16-6-8-17(9-7-16)21(29)30)26-20(28)19-3-2-12-27(19)13-15-4-10-18(11-5-15)22(23,24)25;/h4-11,14,19H,2-3,12-13H2,1H3,(H,26,28)(H,29,30);/q;+1/p-1/t14-,19+;/m0./s1.
What are the key properties of lithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate?
lithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate has a molecular weight of 426.36 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 71502473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).