4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid

C46H49F6N6O4+ — CID 169209682

IUPAC4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid
SMILESCc1cc(C)c2[nH]ccc2c1CC1CCN(CC(F)(F)F)CC1c1cn(-c2cc(C)c(C[C@@H]3CN(CC(F)(F)F)C[C@H]3c3ccc(C(=O)O)cc3)c3cc[nH]c23)[n+](CC(=O)O)c1
InChIInChI=1S/C46H48F6N6O4/c1-26-14-28(3)42-34(8-11-53-42)36(26)16-31-10-13-55(24-45(47,48)49)21-39(31)33-19-57(23-41(59)60)58(20-33)40-15-27(2)37(35-9-12-54-43(35)40)17-32-18-56(25-46(50,51)52)22-38(32)29-4-6-30(7-5-29)44(61)62/h4-9,11-12,14-15,19-20,31-32,38-39,53-54H,10,13,16-18,21-25H2,1-3H3,(H-,59,60,61,62)/p+1/t31?,32-,38+,39?/m1/s1
InChIKeyOCQCWAKYEVBZJM-PQERJBFZSA-O
MW863.92 g/mol
LogP8.47
Rot. Bonds12

About 4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid

4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 169209682) has the molecular formula C46H49F6N6O4+ and a molecular weight of 863.92 g/mol. Its IUPAC name is 4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid
PubChem CID169209682
Molecular FormulaC46H49F6N6O4+
Molecular Weight863.92 g/mol
Exact Mass863.37
IUPAC Name4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid
SMILESCc1cc(C)c2[nH]ccc2c1CC1CCN(CC(F)(F)F)CC1c1cn(-c2cc(C)c(C[C@@H]3CN(CC(F)(F)F)C[C@H]3c3ccc(C(=O)O)cc3)c3cc[nH]c23)[n+](CC(=O)O)c1
InChIInChI=1S/C46H48F6N6O4/c1-26-14-28(3)42-34(8-11-53-42)36(26)16-31-10-13-55(24-45(47,48)49)21-39(31)33-19-57(23-41(59)60)58(20-33)40-15-27(2)37(35-9-12-54-43(35)40)17-32-18-56(25-46(50,51)52)22-38(32)29-4-6-30(7-5-29)44(61)62/h4-9,11-12,14-15,19-20,31-32,38-39,53-54H,10,13,16-18,21-25H2,1-3H3,(H-,59,60,61,62)/p+1/t31?,32-,38+,39?/m1/s1
InChIKeyOCQCWAKYEVBZJM-PQERJBFZSA-O
XLogP8.47
TPSA121.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.92
LogP ≤ 58.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid (CID 169209682) is 4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid is Cc1cc(C)c2[nH]ccc2c1CC1CCN(CC(F)(F)F)CC1c1cn(-c2cc(C)c(C[C@@H]3CN(CC(F)(F)F)C[C@H]3c3ccc(C(=O)O)cc3)c3cc[nH]c23)[n+](CC(=O)O)c1.
What is the InChIKey of 4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is OCQCWAKYEVBZJM-PQERJBFZSA-O. The full InChI is InChI=1S/C46H48F6N6O4/c1-26-14-28(3)42-34(8-11-53-42)36(26)16-31-10-13-55(24-45(47,48)49)21-39(31)33-19-57(23-41(59)60)58(20-33)40-15-27(2)37(35-9-12-54-43(35)40)17-32-18-56(25-46(50,51)52)22-38(32)29-4-6-30(7-5-29)44(61)62/h4-9,11-12,14-15,19-20,31-32,38-39,53-54H,10,13,16-18,21-25H2,1-3H3,(H-,59,60,61,62)/p+1/t31?,32-,38+,39?/m1/s1.
What are the key properties of 4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid?
4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 863.92 g/mol, XLogP of 8.47, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-4-[[7-[2-(carboxymethyl)-4-[4-[(5,7-dimethyl-1H-indol-4-yl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-3-yl]pyrazol-2-ium-1-yl]-5-methyl-1H-indol-4-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 169209682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).