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

C24H26F2N2O4 — CID 166158675

IUPAC4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](OC(F)F)C[C@@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26F2N2O4/c1-14-11-21(31-2)19(18-7-9-27-22(14)18)13-28-10-8-17(32-24(25)26)12-20(28)15-3-5-16(6-4-15)23(29)30/h3-7,9,11,17,20,24,27H,8,10,12-13H2,1-2H3,(H,29,30)/t17-,20-/m1/s1
InChIKeyFMUFBPRNZBUWQY-YLJYHZDGSA-N
MW444.48 g/mol
LogP5.13
Rot. Bonds7

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

4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (PubChem CID 166158675) has the molecular formula C24H26F2N2O4 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
PubChem CID166158675
Molecular FormulaC24H26F2N2O4
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](OC(F)F)C[C@@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26F2N2O4/c1-14-11-21(31-2)19(18-7-9-27-22(14)18)13-28-10-8-17(32-24(25)26)12-20(28)15-3-5-16(6-4-15)23(29)30/h3-7,9,11,17,20,24,27H,8,10,12-13H2,1-2H3,(H,29,30)/t17-,20-/m1/s1
InChIKeyFMUFBPRNZBUWQY-YLJYHZDGSA-N
XLogP5.13
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid (CID 166158675) is 4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](OC(F)F)C[C@@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
The InChIKey is FMUFBPRNZBUWQY-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H26F2N2O4/c1-14-11-21(31-2)19(18-7-9-27-22(14)18)13-28-10-8-17(32-24(25)26)12-20(28)15-3-5-16(6-4-15)23(29)30/h3-7,9,11,17,20,24,27H,8,10,12-13H2,1-2H3,(H,29,30)/t17-,20-/m1/s1.
What are the key properties of 4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid?
4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid has a molecular weight of 444.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-4-(difluoromethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid is sourced from PubChem (CID 166158675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).