3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid

C32H42F2N2O2 — CID 21180616

IUPAC3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCC1)N1CC(CN2CCC(CCCc3cc(F)cc(F)c3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C32H42F2N2O2/c33-28-16-25(17-29(34)19-28)9-4-6-23-12-14-35(15-13-23)20-27-21-36(22-30(27)26-10-2-1-3-11-26)31(32(37)38)18-24-7-5-8-24/h1-3,10-11,16-17,19,23-24,27,30-31H,4-9,12-15,18,20-22H2,(H,37,38)
InChIKeyXFLOHVDWLBFFBF-UHFFFAOYSA-N
MW524.70 g/mol
LogP6.36
Rot. Bonds11

About 3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid

3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid (PubChem CID 21180616) has the molecular formula C32H42F2N2O2 and a molecular weight of 524.70 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
PubChem CID21180616
Molecular FormulaC32H42F2N2O2
Molecular Weight524.70 g/mol
Exact Mass524.32
IUPAC Name3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCC1)N1CC(CN2CCC(CCCc3cc(F)cc(F)c3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C32H42F2N2O2/c33-28-16-25(17-29(34)19-28)9-4-6-23-12-14-35(15-13-23)20-27-21-36(22-30(27)26-10-2-1-3-11-26)31(32(37)38)18-24-7-5-8-24/h1-3,10-11,16-17,19,23-24,27,30-31H,4-9,12-15,18,20-22H2,(H,37,38)
InChIKeyXFLOHVDWLBFFBF-UHFFFAOYSA-N
XLogP6.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 501062
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20672355
3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 20672642
(2R)-3-cyclopentyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20672374
(2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59963299
3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 21180644
3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 18342624
3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
CID 21180676
2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 20672507
(2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 70243953
3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
CID 21180797
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 59963237

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid (CID 21180616) is 3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid is O=C(O)C(CC1CCC1)N1CC(CN2CCC(CCCc3cc(F)cc(F)c3)CC2)C(c2ccccc2)C1.
What is the InChIKey of 3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?
The InChIKey is XFLOHVDWLBFFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2N2O2/c33-28-16-25(17-29(34)19-28)9-4-6-23-12-14-35(15-13-23)20-27-21-36(22-30(27)26-10-2-1-3-11-26)31(32(37)38)18-24-7-5-8-24/h1-3,10-11,16-17,19,23-24,27,30-31H,4-9,12-15,18,20-22H2,(H,37,38).
What are the key properties of 3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid?
3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid has a molecular weight of 524.70 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 21180616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).