sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

C22H25F3NNaO4 — CID 162316515

IUPACsodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C22H24F3NO4.Na.H/c23-22(24,25)16-5-7-19(8-6-16)30-20-11-9-18(10-12-20)29-15-17-3-1-13-26(17)14-2-4-21(27)28;;/h5-12,17H,1-4,13-15H2,(H,27,28);;/q;+1;-1/t17-;;/m1../s1
InChIKeyYJGPEMMGVUSCKL-ZEECNFPPSA-N
MW447.43 g/mol
LogP2.32
Rot. Bonds9

About sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 162316515) has the molecular formula C22H25F3NNaO4 and a molecular weight of 447.43 g/mol. Its IUPAC name is sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Namesodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
PubChem CID162316515
Molecular FormulaC22H25F3NNaO4
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC Namesodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.[H-].[Na+]
InChIInChI=1S/C22H24F3NO4.Na.H/c23-22(24,25)16-5-7-19(8-6-16)30-20-11-9-18(10-12-20)29-15-17-3-1-13-26(17)14-2-4-21(27)28;;/h5-12,17H,1-4,13-15H2,(H,27,28);;/q;+1;-1/t17-;;/m1../s1
InChIKeyYJGPEMMGVUSCKL-ZEECNFPPSA-N
XLogP2.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Related Compounds

4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 143435339
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 44818987
4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
CID 42641719
3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
CID 68998465
4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 59752996
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid
CID 71738348
methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate
CID 68999256
4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 69000130
hydron;4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;chloride
CID 69000123
4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 69000548

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (CID 162316515) is sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1CCC[C@@H]1COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is YJGPEMMGVUSCKL-ZEECNFPPSA-N. The full InChI is InChI=1S/C22H24F3NO4.Na.H/c23-22(24,25)16-5-7-19(8-6-16)30-20-11-9-18(10-12-20)29-15-17-3-1-13-26(17)14-2-4-21(27)28;;/h5-12,17H,1-4,13-15H2,(H,27,28);;/q;+1;-1/t17-;;/m1../s1.
What are the key properties of sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 447.43 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 162316515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).