4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid

C24H25F3N2O4 — CID 171842446

IUPAC4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1O[C@H]1CCN(CC(F)(F)F)C[C@@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H25F3N2O4/c1-14-11-20(32-2)22(17-7-9-28-21(14)17)33-19-8-10-29(13-24(25,26)27)12-18(19)15-3-5-16(6-4-15)23(30)31/h3-7,9,11,18-19,28H,8,10,12-13H2,1-2H3,(H,30,31)/t18-,19+/m1/s1
InChIKeyPLAYMXKTNUBWPC-MOPGFXCFSA-N
MW462.47 g/mol
LogP4.98
Rot. Bonds6

About 4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid

4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid (PubChem CID 171842446) has the molecular formula C24H25F3N2O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid
PubChem CID171842446
Molecular FormulaC24H25F3N2O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1O[C@H]1CCN(CC(F)(F)F)C[C@@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H25F3N2O4/c1-14-11-20(32-2)22(17-7-9-28-21(14)17)33-19-8-10-29(13-24(25,26)27)12-18(19)15-3-5-16(6-4-15)23(30)31/h3-7,9,11,18-19,28H,8,10,12-13H2,1-2H3,(H,30,31)/t18-,19+/m1/s1
InChIKeyPLAYMXKTNUBWPC-MOPGFXCFSA-N
XLogP4.98
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid
CID 171842470
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]phenyl]methoxy]oxane-2-carboxylic acid
CID 178088773
4-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid
CID 171842442
4-[(3S,4R)-1-(2,2-difluoroethyl)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)sulfanyl]piperidin-3-yl]benzoic acid
CID 171842396
4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid
CID 176958168
2-amino-4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoic acid
CID 171840454
4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2-fluoroethyl)piperidin-3-yl]benzoic acid
CID 169209489
benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 166158520
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[(5R)-6-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-2,6-diazabicyclo[3.2.2]nonan-5-yl]benzoic acid
CID 174347995
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid
CID 166158344
4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 169209511

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid (CID 171842446) is 4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1O[C@H]1CCN(CC(F)(F)F)C[C@@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid?
The InChIKey is PLAYMXKTNUBWPC-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H25F3N2O4/c1-14-11-20(32-2)22(17-7-9-28-21(14)17)33-19-8-10-29(13-24(25,26)27)12-18(19)15-3-5-16(6-4-15)23(30)31/h3-7,9,11,18-19,28H,8,10,12-13H2,1-2H3,(H,30,31)/t18-,19+/m1/s1.
What are the key properties of 4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid?
4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid has a molecular weight of 462.47 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 171842446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).