4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid

C26H29F3N2O3 — CID 169209612

IUPAC4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CCOC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H29F3N2O3/c1-16-13-17(2)24-21(7-9-30-24)22(16)14-20-8-10-31(11-12-34-26(27,28)29)15-23(20)18-3-5-19(6-4-18)25(32)33/h3-7,9,13,20,23,30H,8,10-12,14-15H2,1-2H3,(H,32,33)/t20-,23-/m0/s1
InChIKeyRYTGZRIYWMFGNQ-REWPJTCUSA-N
MW474.52 g/mol
LogP5.67
Rot. Bonds7

About 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid

4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid (PubChem CID 169209612) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid
PubChem CID169209612
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CCOC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H29F3N2O3/c1-16-13-17(2)24-21(7-9-30-24)22(16)14-20-8-10-31(11-12-34-26(27,28)29)15-23(20)18-3-5-19(6-4-18)25(32)33/h3-7,9,13,20,23,30H,8,10-12,14-15H2,1-2H3,(H,32,33)/t20-,23-/m0/s1
InChIKeyRYTGZRIYWMFGNQ-REWPJTCUSA-N
XLogP5.67
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid (CID 169209612) is 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid is Cc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CCOC(F)(F)F)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid?
The InChIKey is RYTGZRIYWMFGNQ-REWPJTCUSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c1-16-13-17(2)24-21(7-9-30-24)22(16)14-20-8-10-31(11-12-34-26(27,28)29)15-23(20)18-3-5-19(6-4-18)25(32)33/h3-7,9,13,20,23,30H,8,10-12,14-15H2,1-2H3,(H,32,33)/t20-,23-/m0/s1.
What are the key properties of 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid?
4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid has a molecular weight of 474.52 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-[2-(trifluoromethoxy)ethyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 169209612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).