4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid

C25H28F2N2O4 — CID 169049875

IUPAC4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid
SMILESCCO[C@H]1CCN(Cc2c(OC)cc(C(F)F)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C25H28F2N2O4/c1-3-33-17-9-11-29(21(12-17)15-4-6-16(7-5-15)25(30)31)14-20-18-8-10-28-23(18)19(24(26)27)13-22(20)32-2/h4-8,10,13,17,21,24,28H,3,9,11-12,14H2,1-2H3,(H,30,31)/t17-,21-/m0/s1
InChIKeyWDNPEUUVMJTZFY-UWJYYQICSA-N
MW458.51 g/mol
LogP5.55
Rot. Bonds8

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

4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid (PubChem CID 169049875) has the molecular formula C25H28F2N2O4 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid
PubChem CID169049875
Molecular FormulaC25H28F2N2O4
Molecular Weight458.51 g/mol
Exact Mass458.20
IUPAC Name4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid
SMILESCCO[C@H]1CCN(Cc2c(OC)cc(C(F)F)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C25H28F2N2O4/c1-3-33-17-9-11-29(21(12-17)15-4-6-16(7-5-15)25(30)31)14-20-18-8-10-28-23(18)19(24(26)27)13-22(20)32-2/h4-8,10,13,17,21,24,28H,3,9,11-12,14H2,1-2H3,(H,30,31)/t17-,21-/m0/s1
InChIKeyWDNPEUUVMJTZFY-UWJYYQICSA-N
XLogP5.55
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.55
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,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)piperidin-2-yl]benzoic acid
CID 166158344
4-[(2S,4S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-N-methylsulfonylbenzamide
CID 90467619
4-[(2R,4R)-4-cyclobutyloxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158269
4-[4-[(2S)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfinic acid
CID 176667572
4-[(2R,4R,6S)-6-(difluoromethyl)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 171414345
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-yloxy)piperidin-2-yl]benzoic acid
CID 166158356
2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 141439637
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
4-[(2R,4S)-4-[3-(difluoromethyl)azetidin-1-yl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158538
4-[(2S,4S)-4-(2-acetamidophenoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 175944403
4-[(2S,4S)-1-[(5,7-dimethyl-1H-indol-4-yl)methyl]-4-methoxypiperidin-2-yl]benzoic acid
CID 90467757

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid (CID 169049875) is 4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid is CCO[C@H]1CCN(Cc2c(OC)cc(C(F)F)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid?
The InChIKey is WDNPEUUVMJTZFY-UWJYYQICSA-N. The full InChI is InChI=1S/C25H28F2N2O4/c1-3-33-17-9-11-29(21(12-17)15-4-6-16(7-5-15)25(30)31)14-20-18-8-10-28-23(18)19(24(26)27)13-22(20)32-2/h4-8,10,13,17,21,24,28H,3,9,11-12,14H2,1-2H3,(H,30,31)/t17-,21-/m0/s1.
What are the key properties of 4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid?
4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid has a molecular weight of 458.51 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-1-[[7-(difluoromethyl)-5-methoxy-1H-indol-4-yl]methyl]-4-ethoxypiperidin-2-yl]benzoic acid is sourced from PubChem (CID 169049875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).