(2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C33H42FN3O2 — CID 70243953

IUPAC(2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESN#Cc1ccccc1CCCC1CCN(CC2CN([C@H](CC3CCC3)C(=O)O)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C33H42FN3O2/c34-30-13-5-12-27(19-30)31-23-37(32(33(38)39)18-25-7-3-8-25)22-29(31)21-36-16-14-24(15-17-36)6-4-11-26-9-1-2-10-28(26)20-35/h1-2,5,9-10,12-13,19,24-25,29,31-32H,3-4,6-8,11,14-18,21-23H2,(H,38,39)/t29?,31?,32-/m1/s1
InChIKeyRIOGQQLCGKUYGQ-GFYZXZBBSA-N
MW531.72 g/mol
LogP6.09
Rot. Bonds11

About (2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid

(2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 70243953) has the molecular formula C33H42FN3O2 and a molecular weight of 531.72 g/mol. Its IUPAC name is (2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
PubChem CID70243953
Molecular FormulaC33H42FN3O2
Molecular Weight531.72 g/mol
Exact Mass531.33
IUPAC Name(2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESN#Cc1ccccc1CCCC1CCN(CC2CN([C@H](CC3CCC3)C(=O)O)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C33H42FN3O2/c34-30-13-5-12-27(19-30)31-23-37(32(33(38)39)18-25-7-3-8-25)22-29(31)21-36-16-14-24(15-17-36)6-4-11-26-9-1-2-10-28(26)20-35/h1-2,5,9-10,12-13,19,24-25,29,31-32H,3-4,6-8,11,14-18,21-23H2,(H,38,39)/t29?,31?,32-/m1/s1
InChIKeyRIOGQQLCGKUYGQ-GFYZXZBBSA-N
XLogP6.09
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The IUPAC name of (2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 70243953) is (2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid.
What is the SMILES notation for (2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The canonical SMILES for (2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is N#Cc1ccccc1CCCC1CCN(CC2CN([C@H](CC3CCC3)C(=O)O)CC2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The InChIKey is RIOGQQLCGKUYGQ-GFYZXZBBSA-N. The full InChI is InChI=1S/C33H42FN3O2/c34-30-13-5-12-27(19-30)31-23-37(32(33(38)39)18-25-7-3-8-25)22-29(31)21-36-16-14-24(15-17-36)6-4-11-26-9-1-2-10-28(26)20-35/h1-2,5,9-10,12-13,19,24-25,29,31-32H,3-4,6-8,11,14-18,21-23H2,(H,38,39)/t29?,31?,32-/m1/s1.
What are the key properties of (2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
(2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 531.72 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 70243953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).