trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate

C20H15F3NNa3O6 — CID 134131053

IUPACtrisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate
SMILESO=C([O-])CCN(Cc1cccc(C(F)(F)F)c1)Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H18F3NO6.3Na/c21-20(22,23)14-3-1-2-12(8-14)10-24(7-6-17(25)26)11-13-4-5-15(18(27)28)16(9-13)19(29)30;;;/h1-5,8-9H,6-7,10-11H2,(H,25,26)(H,27,28)(H,29,30);;;/q;3*+1/p-3
InChIKeySYVMBRWZYOISTH-UHFFFAOYSA-K
MW491.31 g/mol
LogP-9.41
Rot. Bonds9

About trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate

trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate (PubChem CID 134131053) has the molecular formula C20H15F3NNa3O6 and a molecular weight of 491.31 g/mol. Its IUPAC name is trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate.

Molecular Properties

Compound Nametrisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate
PubChem CID134131053
Molecular FormulaC20H15F3NNa3O6
Molecular Weight491.31 g/mol
Exact Mass491.05
IUPAC Nametrisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate
SMILESO=C([O-])CCN(Cc1cccc(C(F)(F)F)c1)Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H18F3NO6.3Na/c21-20(22,23)14-3-1-2-12(8-14)10-24(7-6-17(25)26)11-13-4-5-15(18(27)28)16(9-13)19(29)30;;;/h1-5,8-9H,6-7,10-11H2,(H,25,26)(H,27,28)(H,29,30);;;/q;3*+1/p-3
InChIKeySYVMBRWZYOISTH-UHFFFAOYSA-K
XLogP-9.41
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.31
LogP ≤ 5-9.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate
CID 7312525
N-methyl-N-oxido-1-[3-(trifluoromethyl)phenyl]methanamine
CID 163878102
N-octyl-N-[[3-(trifluoromethyl)phenyl]methyl]octan-1-amine
CID 6426222
N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 51097153
3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid
CID 59296246
1-(bromomethyl)-3-(trifluoromethyl)benzene;1-(bromomethyl)-4-(trifluoromethyl)benzene
CID 162007263
4-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119297081
2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 19837767
2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile
CID 61224322
3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065197
5-bromo-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
CID 7062253

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate?
The IUPAC name of trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate (CID 134131053) is trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate.
What is the SMILES notation for trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate?
The canonical SMILES for trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate is O=C([O-])CCN(Cc1cccc(C(F)(F)F)c1)Cc1ccc(C(=O)[O-])c(C(=O)[O-])c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate?
The InChIKey is SYVMBRWZYOISTH-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H18F3NO6.3Na/c21-20(22,23)14-3-1-2-12(8-14)10-24(7-6-17(25)26)11-13-4-5-15(18(27)28)16(9-13)19(29)30;;;/h1-5,8-9H,6-7,10-11H2,(H,25,26)(H,27,28)(H,29,30);;;/q;3*+1/p-3.
What are the key properties of trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate?
trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate has a molecular weight of 491.31 g/mol, XLogP of -9.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[[2-carboxylatoethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phthalate is sourced from PubChem (CID 134131053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).