2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

C31H43FN2O2 — CID 20672546

IUPAC2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCc1cccc(C2CN(C(C(=O)O)C(C)C)CC2CN2CCC(F)(CCCc3ccccc3)CC2)c1
InChIInChI=1S/C31H43FN2O2/c1-23(2)29(30(35)36)34-21-27(28(22-34)26-13-7-9-24(3)19-26)20-33-17-15-31(32,16-18-33)14-8-12-25-10-5-4-6-11-25/h4-7,9-11,13,19,23,27-29H,8,12,14-18,20-22H2,1-3H3,(H,35,36)
InChIKeyORGNWTGVTRGTOT-UHFFFAOYSA-N
MW494.70 g/mol
LogP5.95
Rot. Bonds10

About 2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid

2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 20672546) has the molecular formula C31H43FN2O2 and a molecular weight of 494.70 g/mol. Its IUPAC name is 2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID20672546
Molecular FormulaC31H43FN2O2
Molecular Weight494.70 g/mol
Exact Mass494.33
IUPAC Name2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCc1cccc(C2CN(C(C(=O)O)C(C)C)CC2CN2CCC(F)(CCCc3ccccc3)CC2)c1
InChIInChI=1S/C31H43FN2O2/c1-23(2)29(30(35)36)34-21-27(28(22-34)26-13-7-9-24(3)19-26)20-33-17-15-31(32,16-18-33)14-8-12-25-10-5-4-6-11-25/h4-7,9-11,13,19,23,27-29H,8,12,14-18,20-22H2,1-3H3,(H,35,36)
InChIKeyORGNWTGVTRGTOT-UHFFFAOYSA-N
XLogP5.95
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-hydroxypiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-naphthalen-1-ylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(4-fluoro-3-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid;(2R)-2-naphthalen-1-yl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 91195953
(2R)-2-[(3S,4S)-3-(3-methylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]propanoic acid
CID 59959101
(2R)-3-methyl-2-[(3S,4S)-3-(3-methylphenyl)-4-[[4-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic acid
CID 59959044
(2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59963299
2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]-4-methylpiperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-4-methylpentanoic acid
CID 59963377
2-[3-[[4-[3-(2-cyano-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 20672480
2-[3-[[4-[4-benzyl-2-(difluoromethyl)imidazol-1-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 20664286
(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid;methane
CID 158793855
(2R,3S)-2-[(3S,4S)-3-[[4-[3-[(4-cyclopropyloxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 59959235
(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid;(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(3-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(3-ethynyl-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 90890017
(2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 501059
(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 501062

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 20672546) is 2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is Cc1cccc(C2CN(C(C(=O)O)C(C)C)CC2CN2CCC(F)(CCCc3ccccc3)CC2)c1.
What is the InChIKey of 2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is ORGNWTGVTRGTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN2O2/c1-23(2)29(30(35)36)34-21-27(28(22-34)26-13-7-9-24(3)19-26)20-33-17-15-31(32,16-18-33)14-8-12-25-10-5-4-6-11-25/h4-7,9-11,13,19,23,27-29H,8,12,14-18,20-22H2,1-3H3,(H,35,36).
What are the key properties of 2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 494.70 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-fluoro-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 20672546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).