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

C25H27F3N2O4 — CID 166158344

IUPAC4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H](OCC(F)(F)F)C[C@@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27F3N2O4/c1-15-11-22(33-2)20(19-7-9-29-23(15)19)13-30-10-8-18(34-14-25(26,27)28)12-21(30)16-3-5-17(6-4-16)24(31)32/h3-7,9,11,18,21,29H,8,10,12-14H2,1-2H3,(H,31,32)/t18-,21+/m0/s1
InChIKeyXYUGFKPJNQNBBI-GHTZIAJQSA-N
MW476.50 g/mol
LogP5.47
Rot. Bonds7

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

4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid (PubChem CID 166158344) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid
PubChem CID166158344
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H](OCC(F)(F)F)C[C@@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H27F3N2O4/c1-15-11-22(33-2)20(19-7-9-29-23(15)19)13-30-10-8-18(34-14-25(26,27)28)12-21(30)16-3-5-17(6-4-16)24(31)32/h3-7,9,11,18,21,29H,8,10,12-14H2,1-2H3,(H,31,32)/t18-,21+/m0/s1
InChIKeyXYUGFKPJNQNBBI-GHTZIAJQSA-N
XLogP5.47
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 ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;hydrochloride
CID 174060312
4-[(2R,4R)-4-cyclobutyloxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158269
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-yloxy)piperidin-2-yl]benzoic acid
CID 166158356
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
4-[(2S,4S)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158652
4-[(2R,4R)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158458
4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid
CID 169049875
4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid
CID 90467757
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide
CID 90467619
[4-[(4S)-4-methoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]phenyl]-morpholin-4-ylmethanone
CID 134382447
4-[(2S,4S)-4-(2-acetamidophenoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 175944403

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid?
The IUPAC name of 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) is 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H](OCC(F)(F)F)C[C@@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid?
The InChIKey is XYUGFKPJNQNBBI-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-15-11-22(33-2)20(19-7-9-29-23(15)19)13-30-10-8-18(34-14-25(26,27)28)12-21(30)16-3-5-17(6-4-16)24(31)32/h3-7,9,11,18,21,29H,8,10,12-14H2,1-2H3,(H,31,32)/t18-,21+/m0/s1.
What are the key properties of 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid?
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid has a molecular weight of 476.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).