2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

C20H25F6N3O6 — CID 87130053

About 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid

2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87130053) has the molecular formula C20H25F6N3O6 and a molecular weight of 517.42 g/mol. Its IUPAC name is 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 87130053
• Molecular Formula: C20H25F6N3O6
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.16
• IUPAC Name: 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: COC[C@@H](C)N(C(=O)C(F)(F)F)c1cc(N2CCN(C)CC2)ccc1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O4.C2HF3O2/c1-12(11-28-3)24(17(27)18(19,20)21)15-10-13(4-5-14(15)16(25)26)23-8-6-22(2)7-9-23;3-2(4,5)1(6)7/h4-5,10,12H,6-9,11H2,1-3H3,(H,25,26);(H,6,7)/t12-;/m1./s1
• InChIKey: JVXFFABIXPUGLY-UTONKHPSSA-N
• XLogP: 2.70
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid (CID 87130053) is 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is COC[C@@H](C)N(C(=O)C(F)(F)F)c1cc(N2CCN(C)CC2)ccc1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JVXFFABIXPUGLY-UTONKHPSSA-N. The full InChI is InChI=1S/C18H24F3N3O4.C2HF3O2/c1-12(11-28-3)24(17(27)18(19,20)21)15-10-13(4-5-14(15)16(25)26)23-8-6-22(2)7-9-23;3-2(4,5)1(6)7/h4-5,10,12H,6-9,11H2,1-3H3,(H,25,26);(H,6,7)/t12-;/m1./s1.

What are the key properties of 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid?

2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 517.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87130053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).