4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid

C25H28F3N3O3 — CID 166158556

IUPAC4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CCC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28F3N3O3/c1-16-13-22(34-2)20(19-7-9-29-23(16)19)14-31-12-11-30(10-8-25(26,27)28)15-21(31)17-3-5-18(6-4-17)24(32)33/h3-7,9,13,21,29H,8,10-12,14-15H2,1-2H3,(H,32,33)/t21-/m0/s1
InChIKeyYFSKXDNZPCJNCR-NRFANRHFSA-N
MW475.51 g/mol
LogP4.99
Rot. Bonds7

About 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid

4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid (PubChem CID 166158556) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid
PubChem CID166158556
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CCC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28F3N3O3/c1-16-13-22(34-2)20(19-7-9-29-23(16)19)14-31-12-11-30(10-8-25(26,27)28)15-21(31)17-3-5-18(6-4-17)24(32)33/h3-7,9,13,21,29H,8,10-12,14-15H2,1-2H3,(H,32,33)/t21-/m0/s1
InChIKeyYFSKXDNZPCJNCR-NRFANRHFSA-N
XLogP4.99
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.99
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-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid?
The IUPAC name of 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid (CID 166158556) is 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCN(CCC(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-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid?
The InChIKey is YFSKXDNZPCJNCR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-16-13-22(34-2)20(19-7-9-29-23(16)19)14-31-12-11-30(10-8-25(26,27)28)15-21(31)17-3-5-18(6-4-17)24(32)33/h3-7,9,13,21,29H,8,10-12,14-15H2,1-2H3,(H,32,33)/t21-/m0/s1.
What are the key properties of 4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid?
4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid has a molecular weight of 475.51 g/mol, XLogP of 4.99, 7 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-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid is sourced from PubChem (CID 166158556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).