4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid

C24H26F3N3O3 — CID 166158587

IUPAC4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26F3N3O3/c1-15-11-21(33-2)19(18-7-8-28-22(15)18)12-30-10-9-29(14-24(25,26)27)13-20(30)16-3-5-17(6-4-16)23(31)32/h3-8,11,20,28H,9-10,12-14H2,1-2H3,(H,31,32)/t20-/m0/s1
InChIKeyYJXJLYPZUGWEAG-FQEVSTJZSA-N
MW461.48 g/mol
LogP4.60
Rot. Bonds6

About 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid

4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid (PubChem CID 166158587) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid
PubChem CID166158587
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Name4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26F3N3O3/c1-15-11-21(33-2)19(18-7-8-28-22(15)18)12-30-10-9-29(14-24(25,26)27)13-20(30)16-3-5-17(6-4-16)23(31)32/h3-8,11,20,28H,9-10,12-14H2,1-2H3,(H,31,32)/t20-/m0/s1
InChIKeyYJXJLYPZUGWEAG-FQEVSTJZSA-N
XLogP4.60
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid?
The IUPAC name of 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid (CID 166158587) is 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid?
The InChIKey is YJXJLYPZUGWEAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-15-11-21(33-2)19(18-7-8-28-22(15)18)12-30-10-9-29(14-24(25,26)27)13-20(30)16-3-5-17(6-4-16)23(31)32/h3-8,11,20,28H,9-10,12-14H2,1-2H3,(H,31,32)/t20-/m0/s1.
What are the key properties of 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid?
4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid has a molecular weight of 461.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid is sourced from PubChem (CID 166158587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).