4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid

C24H25F3N2O3 — CID 121362574

IUPAC4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1C(N1CCCC[C@H]1c1ccc(C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C24H25F3N2O3/c1-14-13-19(32-2)20(17-10-11-28-21(14)17)22(24(25,26)27)29-12-4-3-5-18(29)15-6-8-16(9-7-15)23(30)31/h6-11,13,18,22,28H,3-5,12H2,1-2H3,(H,30,31)/t18-,22?/m0/s1
InChIKeyQGHGLUBNZNGKAR-HXBUSHRASA-N
MW446.47 g/mol
LogP6.01
Rot. Bonds5

About 4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid

4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid (PubChem CID 121362574) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid
PubChem CID121362574
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1C(N1CCCC[C@H]1c1ccc(C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C24H25F3N2O3/c1-14-13-19(32-2)20(17-10-11-28-21(14)17)22(24(25,26)27)29-12-4-3-5-18(29)15-6-8-16(9-7-15)23(30)31/h6-11,13,18,22,28H,3-5,12H2,1-2H3,(H,30,31)/t18-,22?/m0/s1
InChIKeyQGHGLUBNZNGKAR-HXBUSHRASA-N
XLogP6.01
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid (CID 121362574) is 4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1C(N1CCCC[C@H]1c1ccc(C(=O)O)cc1)C(F)(F)F.
What is the InChIKey of 4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid?
The InChIKey is QGHGLUBNZNGKAR-HXBUSHRASA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-14-13-19(32-2)20(17-10-11-28-21(14)17)22(24(25,26)27)29-12-4-3-5-18(29)15-6-8-16(9-7-15)23(30)31/h6-11,13,18,22,28H,3-5,12H2,1-2H3,(H,30,31)/t18-,22?/m0/s1.
What are the key properties of 4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid?
4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid has a molecular weight of 446.47 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 121362574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).