1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C37H43F3N4O5 — CID 155199239

IUPAC1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOC[C@H]1CN(C(=O)[C@@H]2CN(c3ccnc(C)c3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C37H43F3N4O5/c1-23-16-28(10-13-41-23)43-19-31(24-4-7-29(49-3)8-5-24)33(21-43)35(45)44-18-26(22-48-2)32(20-44)30-9-6-27(37(38,39)40)17-34(30)42-14-11-25(12-15-42)36(46)47/h4-10,13,16-17,25-26,31-33H,11-12,14-15,18-22H2,1-3H3,(H,46,47)/t26-,31+,32+,33-/m1/s1
InChIKeyQNAGXOLBWJOYLJ-RVLOQZQWSA-N
MW680.77 g/mol
LogP5.83
Rot. Bonds9

About 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 155199239) has the molecular formula C37H43F3N4O5 and a molecular weight of 680.77 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID155199239
Molecular FormulaC37H43F3N4O5
Molecular Weight680.77 g/mol
Exact Mass680.32
IUPAC Name1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOC[C@H]1CN(C(=O)[C@@H]2CN(c3ccnc(C)c3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1
InChIInChI=1S/C37H43F3N4O5/c1-23-16-28(10-13-41-23)43-19-31(24-4-7-29(49-3)8-5-24)33(21-43)35(45)44-18-26(22-48-2)32(20-44)30-9-6-27(37(38,39)40)17-34(30)42-14-11-25(12-15-42)36(46)47/h4-10,13,16-17,25-26,31-33H,11-12,14-15,18-22H2,1-3H3,(H,46,47)/t26-,31+,32+,33-/m1/s1
InChIKeyQNAGXOLBWJOYLJ-RVLOQZQWSA-N
XLogP5.83
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.77
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[2-[(3S,4R)-1-[(3R,4R)-1-(2,6-dimethyl-4-pyridinyl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195470
methyl 1-[2-[(3S,4R)-1-[(3S,4R)-1-(1-ethylsulfonylpiperidin-4-yl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 155199359
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195772
1-[2-[(3S,4R)-4-(cyanomethyl)-1-[(3S,4R)-1-cyclobutyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 149090155
1-[2-[(3S,4R)-1-[(3S,4R)-1-cyclopentyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 155199176
methyl 1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 118550932
1-[2-[1-[(4R)-1-[2-(dimethylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 163684639
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(6-methoxypyridazin-3-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195519
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195824
1-[2-[1-[(3S,4R)-1-(4-hydroxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 148623510
1-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-[1-(methoxymethyl)cyclopentyl]-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126736898
1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-pyridin-3-ylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186936

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 155199239) is 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COC[C@H]1CN(C(=O)[C@@H]2CN(c3ccnc(C)c3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is QNAGXOLBWJOYLJ-RVLOQZQWSA-N. The full InChI is InChI=1S/C37H43F3N4O5/c1-23-16-28(10-13-41-23)43-19-31(24-4-7-29(49-3)8-5-24)33(21-43)35(45)44-18-26(22-48-2)32(20-44)30-9-6-27(37(38,39)40)17-34(30)42-14-11-25(12-15-42)36(46)47/h4-10,13,16-17,25-26,31-33H,11-12,14-15,18-22H2,1-3H3,(H,46,47)/t26-,31+,32+,33-/m1/s1.
What are the key properties of 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 680.77 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155199239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).