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

C18H24F3N3O4 — CID 87130054

IUPAC2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCOC[C@@H](C)N(C(=O)C(F)(F)F)c1cc(N2CCN(C)CC2)ccc1C(=O)O
InChIInChI=1S/C18H24F3N3O4/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/h4-5,10,12H,6-9,11H2,1-3H3,(H,25,26)/t12-/m1/s1
InChIKeyNVCJULWCGREFLJ-GFCCVEGCSA-N
MW403.40 g/mol
LogP2.07
Rot. Bonds6

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

2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 87130054) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID87130054
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Name2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
SMILESCOC[C@@H](C)N(C(=O)C(F)(F)F)c1cc(N2CCN(C)CC2)ccc1C(=O)O
InChIInChI=1S/C18H24F3N3O4/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/h4-5,10,12H,6-9,11H2,1-3H3,(H,25,26)/t12-/m1/s1
InChIKeyNVCJULWCGREFLJ-GFCCVEGCSA-N
XLogP2.07
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (CID 87130054) is 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic 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?
The canonical SMILES for 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid is COC[C@@H](C)N(C(=O)C(F)(F)F)c1cc(N2CCN(C)CC2)ccc1C(=O)O.
What is the InChIKey of 2-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is NVCJULWCGREFLJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24F3N3O4/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/h4-5,10,12H,6-9,11H2,1-3H3,(H,25,26)/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-[[(2R)-1-methoxypropan-2-yl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 403.40 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 87130054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).