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

C37H44F3N5O5 — CID 130186986

IUPAC1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)CN1C(=O)[C@]1(C)CN(c2ccnc(C)n2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C37H44F3N5O5/c1-23-41-14-11-33(42-23)44-20-31(24-5-8-29(50-4)9-6-24)36(2,22-44)35(48)45-19-26(17-28(45)21-49-3)30-10-7-27(37(38,39)40)18-32(30)43-15-12-25(13-16-43)34(46)47/h5-11,14,18,25-26,28,31H,12-13,15-17,19-22H2,1-4H3,(H,46,47)/t26-,28+,31+,36-/m1/s1
InChIKeyWKZUXJDKKCWRHN-HCLQGDOJSA-N
MW695.78 g/mol
LogP5.75
Rot. Bonds9

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

1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 130186986) has the molecular formula C37H44F3N5O5 and a molecular weight of 695.78 g/mol. Its IUPAC name is 1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID130186986
Molecular FormulaC37H44F3N5O5
Molecular Weight695.78 g/mol
Exact Mass695.33
IUPAC Name1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCOC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)CN1C(=O)[C@]1(C)CN(c2ccnc(C)n2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C37H44F3N5O5/c1-23-41-14-11-33(42-23)44-20-31(24-5-8-29(50-4)9-6-24)36(2,22-44)35(48)45-19-26(17-28(45)21-49-3)30-10-7-27(37(38,39)40)18-32(30)43-15-12-25(13-16-43)34(46)47/h5-11,14,18,25-26,28,31H,12-13,15-17,19-22H2,1-4H3,(H,46,47)/t26-,28+,31+,36-/m1/s1
InChIKeyWKZUXJDKKCWRHN-HCLQGDOJSA-N
XLogP5.75
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.78
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 130186986) is 1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is COC[C@@H]1C[C@@H](c2ccc(C(F)(F)F)cc2N2CCC(C(=O)O)CC2)CN1C(=O)[C@]1(C)CN(c2ccnc(C)n2)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is WKZUXJDKKCWRHN-HCLQGDOJSA-N. The full InChI is InChI=1S/C37H44F3N5O5/c1-23-41-14-11-33(42-23)44-20-31(24-5-8-29(50-4)9-6-24)36(2,22-44)35(48)45-19-26(17-28(45)21-49-3)30-10-7-27(37(38,39)40)18-32(30)43-15-12-25(13-16-43)34(46)47/h5-11,14,18,25-26,28,31H,12-13,15-17,19-22H2,1-4H3,(H,46,47)/t26-,28+,31+,36-/m1/s1.
What are the key properties of 1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 695.78 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,5S)-5-(methoxymethyl)-1-[(3S,4S)-4-(4-methoxyphenyl)-3-methyl-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 130186986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).