4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid

C32H31BrF4N2O6 — CID 59417809

IUPAC4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1OC1CCN(CC(O)(c2cn(Cc3ccccc3F)c3cc(Br)ccc23)C(F)(F)F)CC1
InChIInChI=1S/C32H31BrF4N2O6/c1-43-27-13-20(30(40)41)14-28(44-2)29(27)45-22-9-11-38(12-10-22)18-31(42,32(35,36)37)24-17-39(16-19-5-3-4-6-25(19)34)26-15-21(33)7-8-23(24)26/h3-8,13-15,17,22,42H,9-12,16,18H2,1-2H3,(H,40,41)
InChIKeyCHTFYWMQTZTIIE-UHFFFAOYSA-N
MW695.50 g/mol
LogP6.60
Rot. Bonds10

About 4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid

4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid (PubChem CID 59417809) has the molecular formula C32H31BrF4N2O6 and a molecular weight of 695.50 g/mol. Its IUPAC name is 4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid
PubChem CID59417809
Molecular FormulaC32H31BrF4N2O6
Molecular Weight695.50 g/mol
Exact Mass694.13
IUPAC Name4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1OC1CCN(CC(O)(c2cn(Cc3ccccc3F)c3cc(Br)ccc23)C(F)(F)F)CC1
InChIInChI=1S/C32H31BrF4N2O6/c1-43-27-13-20(30(40)41)14-28(44-2)29(27)45-22-9-11-38(12-10-22)18-31(42,32(35,36)37)24-17-39(16-19-5-3-4-6-25(19)34)26-15-21(33)7-8-23(24)26/h3-8,13-15,17,22,42H,9-12,16,18H2,1-2H3,(H,40,41)
InChIKeyCHTFYWMQTZTIIE-UHFFFAOYSA-N
XLogP6.60
TPSA93.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.50
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid?
The IUPAC name of 4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid (CID 59417809) is 4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid?
The canonical SMILES for 4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(OC)c1OC1CCN(CC(O)(c2cn(Cc3ccccc3F)c3cc(Br)ccc23)C(F)(F)F)CC1.
What is the InChIKey of 4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid?
The InChIKey is CHTFYWMQTZTIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrF4N2O6/c1-43-27-13-20(30(40)41)14-28(44-2)29(27)45-22-9-11-38(12-10-22)18-31(42,32(35,36)37)24-17-39(16-19-5-3-4-6-25(19)34)26-15-21(33)7-8-23(24)26/h3-8,13-15,17,22,42H,9-12,16,18H2,1-2H3,(H,40,41).
What are the key properties of 4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid?
4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid has a molecular weight of 695.50 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[6-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxy-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 59417809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).