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

C30H40F2N2O2S — CID 21180797

IUPAC3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCC1)N1CC(CN2CCC(CCCc3ccc(F)c(F)c3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C30H40F2N2O2S/c31-27-8-7-23(15-28(27)32)6-1-3-21-9-12-33(13-10-21)17-25-18-34(19-26(25)24-11-14-37-20-24)29(30(35)36)16-22-4-2-5-22/h7-8,11,14-15,20-22,25-26,29H,1-6,9-10,12-13,16-19H2,(H,35,36)
InChIKeyQCTHRKAUEKPDRU-UHFFFAOYSA-N
MW530.73 g/mol
LogP6.42
Rot. Bonds11

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

3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid (PubChem CID 21180797) has the molecular formula C30H40F2N2O2S and a molecular weight of 530.73 g/mol. Its IUPAC name is 3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
PubChem CID21180797
Molecular FormulaC30H40F2N2O2S
Molecular Weight530.73 g/mol
Exact Mass530.28
IUPAC Name3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCC1)N1CC(CN2CCC(CCCc3ccc(F)c(F)c3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C30H40F2N2O2S/c31-27-8-7-23(15-28(27)32)6-1-3-21-9-12-33(13-10-21)17-25-18-34(19-26(25)24-11-14-37-20-24)29(30(35)36)16-22-4-2-5-22/h7-8,11,14-15,20-22,25-26,29H,1-6,9-10,12-13,16-19H2,(H,35,36)
InChIKeyQCTHRKAUEKPDRU-UHFFFAOYSA-N
XLogP6.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclobutyl-2-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
CID 21180676
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid
CID 20672349
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-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid
CID 21180697
3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 21180616
(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 501062
(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
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 59963294
2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 20672507
3-cyclobutyl-2-[(4S)-3-[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;ethane
CID 142021251
3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 20672642

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid (CID 21180797) is 3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid is O=C(O)C(CC1CCC1)N1CC(CN2CCC(CCCc3ccc(F)c(F)c3)CC2)C(c2ccsc2)C1.
What is the InChIKey of 3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?
The InChIKey is QCTHRKAUEKPDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N2O2S/c31-27-8-7-23(15-28(27)32)6-1-3-21-9-12-33(13-10-21)17-25-18-34(19-26(25)24-11-14-37-20-24)29(30(35)36)16-22-4-2-5-22/h7-8,11,14-15,20-22,25-26,29H,1-6,9-10,12-13,16-19H2,(H,35,36).
What are the key properties of 3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid?
3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid has a molecular weight of 530.73 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 21180797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).