methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C37H47F4N3O5 — CID 163421396

IUPACmethyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC[C@H]1CN(C(=O)[C@@]2(F)CCN(C3CCCC3)C2)C[C@@H]1c1c(-c2ccccc2OC)cc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C37H47F4N3O5/c1-47-22-25-20-44(35(46)36(38)14-17-43(23-36)27-8-4-5-9-27)21-30(25)33-29(28-10-6-7-11-32(28)48-2)18-26(37(39,40)41)19-31(33)42-15-12-24(13-16-42)34(45)49-3/h6-7,10-11,18-19,24-25,27,30H,4-5,8-9,12-17,20-23H2,1-3H3/t25-,30+,36-/m1/s1
InChIKeyAISYUVVRWGQXHZ-IFARKURUSA-N
MW689.79 g/mol
LogP6.32
Rot. Bonds9

About methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 163421396) has the molecular formula C37H47F4N3O5 and a molecular weight of 689.79 g/mol. Its IUPAC name is methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID163421396
Molecular FormulaC37H47F4N3O5
Molecular Weight689.79 g/mol
Exact Mass689.35
IUPAC Namemethyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC[C@H]1CN(C(=O)[C@@]2(F)CCN(C3CCCC3)C2)C[C@@H]1c1c(-c2ccccc2OC)cc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C37H47F4N3O5/c1-47-22-25-20-44(35(46)36(38)14-17-43(23-36)27-8-4-5-9-27)21-30(25)33-29(28-10-6-7-11-32(28)48-2)18-26(37(39,40)41)19-31(33)42-15-12-24(13-16-42)34(45)49-3/h6-7,10-11,18-19,24-25,27,30H,4-5,8-9,12-17,20-23H2,1-3H3/t25-,30+,36-/m1/s1
InChIKeyAISYUVVRWGQXHZ-IFARKURUSA-N
XLogP6.32
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.79
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[2-[(3S,4R)-1-[(3R)-1-(2,3-dihydro-1H-inden-2-yl)-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195458
1-[2-[(3S,4R)-1-[(3R)-1-cyclobutyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylic acid
CID 130195664
1-[2-[(3S,4R)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N-methylsulfonylpiperidine-4-carboxamide
CID 130195892
1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-methoxypyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 130195817
methyl 1-[2-[(3S,4R)-1-[(3R,4R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130195461
1-[2-[(3S,4R)-4-(ethoxymethyl)-1-[(3R)-3-fluoro-1-(oxan-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195613
1-[2-[(3S,5S)-1-[(3R)-1-(4,4-difluorocyclohexyl)-3-fluoropyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130195484
1-[2-[[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 175042324
methyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187262
1-[2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylic acid
CID 130195455
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-[(3S,4R)-1-[(3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-ethylpyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 130186937

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 163421396) is methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC[C@H]1CN(C(=O)[C@@]2(F)CCN(C3CCCC3)C2)C[C@@H]1c1c(-c2ccccc2OC)cc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is AISYUVVRWGQXHZ-IFARKURUSA-N. The full InChI is InChI=1S/C37H47F4N3O5/c1-47-22-25-20-44(35(46)36(38)14-17-43(23-36)27-8-4-5-9-27)21-30(25)33-29(28-10-6-7-11-32(28)48-2)18-26(37(39,40)41)19-31(33)42-15-12-24(13-16-42)34(45)49-3/h6-7,10-11,18-19,24-25,27,30H,4-5,8-9,12-17,20-23H2,1-3H3/t25-,30+,36-/m1/s1.
What are the key properties of methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 689.79 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3S,4R)-1-[(3R)-1-cyclopentyl-3-fluoropyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-3-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 163421396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).