2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid

C21H23F3N3O3PS — CID 88671819

IUPAC2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCN(Cc1ccccc1)C(P=S)(N(C)Cc1ccccc1)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C21H23F3N3O3PS/c1-25(13-16-9-5-3-6-10-16)21(31-32,26(2)14-17-11-7-4-8-12-17)27(15-18(28)29)19(30)20(22,23)24/h3-12H,13-15H2,1-2H3,(H,28,29)
InChIKeyWAJHCDWAHJPWEG-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.75
Rot. Bonds10

About 2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid

2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 88671819) has the molecular formula C21H23F3N3O3PS and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID88671819
Molecular FormulaC21H23F3N3O3PS
Molecular Weight485.47 g/mol
Exact Mass485.11
IUPAC Name2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESCN(Cc1ccccc1)C(P=S)(N(C)Cc1ccccc1)N(CC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C21H23F3N3O3PS/c1-25(13-16-9-5-3-6-10-16)21(31-32,26(2)14-17-11-7-4-8-12-17)27(15-18(28)29)19(30)20(22,23)24/h3-12H,13-15H2,1-2H3,(H,28,29)
InChIKeyWAJHCDWAHJPWEG-UHFFFAOYSA-N
XLogP3.75
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid
CID 44889676
N-benzyl-N-[2-(dimethylamino)ethyl]-2,2,2-trifluoroacetamide
CID 60707749
N-benzyl-1,1,1-trifluoro-N-methylmethanamine
CID 5167579
N-benzyl-2,2,2-trifluoro-N-methylacetamide;O-methoxyhydroxylamine
CID 90893510
2-[benzyl(2,2-dimethylpropyl)amino]acetic acid
CID 119135307
N-benzyl-2,2,3,3,3-pentafluoro-N-methylpropanamide
CID 91699922
2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid
CID 11445219
N-benzyl-2,2,2-trifluoro-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)acetamide
CID 102119023
1-cyclohexyl-2-(dibenzylamino)ethanone
CID 130167125
N-[[4-(dimethylamino)phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62492005
2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid
CID 59826363
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 88671819) is 2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is CN(Cc1ccccc1)C(P=S)(N(C)Cc1ccccc1)N(CC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is WAJHCDWAHJPWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N3O3PS/c1-25(13-16-9-5-3-6-10-16)21(31-32,26(2)14-17-11-7-4-8-12-17)27(15-18(28)29)19(30)20(22,23)24/h3-12H,13-15H2,1-2H3,(H,28,29).
What are the key properties of 2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid?
2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 485.47 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis[benzyl(methyl)amino]-thiophosphorosomethyl]-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 88671819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).