4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

C21H27F6N3O6 — CID 87130188

IUPAC4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(C)c1ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26F3N3O4.C2HF3O2/c1-23(2)8-9-24(3)14-4-5-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-6-10-29-11-7-13;3-2(4,5)1(6)7/h4-5,12-13H,6-11H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyPVMSARZMSWAGPZ-UHFFFAOYSA-N
MW531.45 g/mol
LogP3.09
Rot. Bonds7

About 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87130188) has the molecular formula C21H27F6N3O6 and a molecular weight of 531.45 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID87130188
Molecular FormulaC21H27F6N3O6
Molecular Weight531.45 g/mol
Exact Mass531.18
IUPAC Name4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(C)c1ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26F3N3O4.C2HF3O2/c1-23(2)8-9-24(3)14-4-5-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-6-10-29-11-7-13;3-2(4,5)1(6)7/h4-5,12-13H,6-11H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyPVMSARZMSWAGPZ-UHFFFAOYSA-N
XLogP3.09
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 87130188) is 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is CN(C)CCN(C)c1ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C2CCOCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PVMSARZMSWAGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O4.C2HF3O2/c1-23(2)8-9-24(3)14-4-5-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-6-10-29-11-7-13;3-2(4,5)1(6)7/h4-5,12-13H,6-11H2,1-3H3,(H,26,27);(H,6,7).
What are the key properties of 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 531.45 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl-methylamino]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87130188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).