(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

C30H35F3N2O9 — CID 178088773

IUPAC(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
SMILESCOc1cc(C)c2[nH]ccc2c1O[C@@H]1CCN(CC(F)(F)F)C[C@H]1c1ccc(CO[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H35F3N2O9/c1-15-11-21(41-2)26(18-7-9-34-22(15)18)43-20-8-10-35(14-30(31,32)33)12-19(20)17-5-3-16(4-6-17)13-42-29-25(38)23(36)24(37)27(44-29)28(39)40/h3-7,9,11,19-20,23-25,27,29,34,36-38H,8,10,12-14H2,1-2H3,(H,39,40)/t19-,20+,23-,24-,25+,27-,29-/m0/s1
InChIKeyWYQJSKPQQHWXCL-LMVKZDAKSA-N
MW624.61 g/mol
LogP2.69
Rot. Bonds9

About (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

(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 (PubChem CID 178088773) has the molecular formula C30H35F3N2O9 and a molecular weight of 624.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178088773
Molecular FormulaC30H35F3N2O9
Molecular Weight624.61 g/mol
Exact Mass624.23
IUPAC Name(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
SMILESCOc1cc(C)c2[nH]ccc2c1O[C@@H]1CCN(CC(F)(F)F)C[C@H]1c1ccc(CO[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C30H35F3N2O9/c1-15-11-21(41-2)26(18-7-9-34-22(15)18)43-20-8-10-35(14-30(31,32)33)12-19(20)17-5-3-16(4-6-17)13-42-29-25(38)23(36)24(37)27(44-29)28(39)40/h3-7,9,11,19-20,23-25,27,29,34,36-38H,8,10,12-14H2,1-2H3,(H,39,40)/t19-,20+,23-,24-,25+,27-,29-/m0/s1
InChIKeyWYQJSKPQQHWXCL-LMVKZDAKSA-N
XLogP2.69
TPSA153.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.61
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
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
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
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
2-[(1R,2R,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid
CID 178067283
4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid
CID 176958168
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)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2-fluoroethyl)piperidin-3-yl]benzoic acid
CID 169209489
2-amino-4-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid
CID 175622748
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
benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 166158520

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C)c2[nH]ccc2c1O[C@@H]1CCN(CC(F)(F)F)C[C@H]1c1ccc(CO[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (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?
The InChIKey is WYQJSKPQQHWXCL-LMVKZDAKSA-N. The full InChI is InChI=1S/C30H35F3N2O9/c1-15-11-21(41-2)26(18-7-9-34-22(15)18)43-20-8-10-35(14-30(31,32)33)12-19(20)17-5-3-16(4-6-17)13-42-29-25(38)23(36)24(37)27(44-29)28(39)40/h3-7,9,11,19-20,23-25,27,29,34,36-38H,8,10,12-14H2,1-2H3,(H,39,40)/t19-,20+,23-,24-,25+,27-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 624.61 g/mol, XLogP of 2.69, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178088773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).