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

C25H27F3N2O4 — CID 171842470

IUPAC4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1O[C@@H]1CCN(CCC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27F3N2O4/c1-15-13-21(33-2)23(18-7-10-29-22(15)18)34-20-8-11-30(12-9-25(26,27)28)14-19(20)16-3-5-17(6-4-16)24(31)32/h3-7,10,13,19-20,29H,8-9,11-12,14H2,1-2H3,(H,31,32)/t19-,20+/m0/s1
InChIKeyCTRBGWSZSQPMKJ-VQTJNVASSA-N
MW476.50 g/mol
LogP5.37
Rot. Bonds7

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

4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid (PubChem CID 171842470) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid
PubChem CID171842470
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1O[C@@H]1CCN(CCC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27F3N2O4/c1-15-13-21(33-2)23(18-7-10-29-22(15)18)34-20-8-11-30(12-9-25(26,27)28)14-19(20)16-3-5-17(6-4-16)24(31)32/h3-7,10,13,19-20,29H,8-9,11-12,14H2,1-2H3,(H,31,32)/t19-,20+/m0/s1
InChIKeyCTRBGWSZSQPMKJ-VQTJNVASSA-N
XLogP5.37
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[(1R,2S,5S)-5-ethoxy-2-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]cyclohexyl]benzoic acid
CID 171842442
(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-[(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-[(2R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid
CID 175622748
4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2-fluoroethyl)piperidin-3-yl]benzoic acid
CID 169209489
4-[(1S,2R,5S)-2-[(5,7-dimethyl-1H-indol-4-yl)oxy]-5-methoxycyclohexyl]benzoic acid
CID 176958168
tert-butyl 5-(difluoromethoxy)-4-[(3S,4S)-3-(4-methoxycarbonylphenyl)-1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxy-7-methylindole-1-carboxylate
CID 171842411
4-[(3R,4R)-1-(3,3-difluoropropyl)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 169209511
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]piperazin-2-yl]benzoic acid
CID 166460827
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 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) is 4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1O[C@@H]1CCN(CCC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid?
The InChIKey is CTRBGWSZSQPMKJ-VQTJNVASSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-15-13-21(33-2)23(18-7-10-29-22(15)18)34-20-8-11-30(12-9-25(26,27)28)14-19(20)16-3-5-17(6-4-16)24(31)32/h3-7,10,13,19-20,29H,8-9,11-12,14H2,1-2H3,(H,31,32)/t19-,20+/m0/s1.
What are the key properties of 4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid?
4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid has a molecular weight of 476.50 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-[(5-methoxy-7-methyl-1H-indol-4-yl)oxy]-1-(3,3,3-trifluoropropyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 171842470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).