2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid

C33H43ClFN3O3 — CID 22458243

IUPAC2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESCCN(C(=O)Cc1ccc(F)cc1Cl)C1CCN(CC2CN(C(CC3CCC3)C(=O)O)CC2c2ccccc2)CC1
InChIInChI=1S/C33H43ClFN3O3/c1-2-38(32(39)18-25-11-12-27(35)19-30(25)34)28-13-15-36(16-14-28)20-26-21-37(22-29(26)24-9-4-3-5-10-24)31(33(40)41)17-23-7-6-8-23/h3-5,9-12,19,23,26,28-29,31H,2,6-8,13-18,20-22H2,1H3,(H,40,41)
InChIKeyURPPEMSWDQNWMG-UHFFFAOYSA-N
MW584.18 g/mol
LogP5.69
Rot. Bonds11

About 2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid

2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid (PubChem CID 22458243) has the molecular formula C33H43ClFN3O3 and a molecular weight of 584.18 g/mol. Its IUPAC name is 2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
PubChem CID22458243
Molecular FormulaC33H43ClFN3O3
Molecular Weight584.18 g/mol
Exact Mass583.30
IUPAC Name2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid
SMILESCCN(C(=O)Cc1ccc(F)cc1Cl)C1CCN(CC2CN(C(CC3CCC3)C(=O)O)CC2c2ccccc2)CC1
InChIInChI=1S/C33H43ClFN3O3/c1-2-38(32(39)18-25-11-12-27(35)19-30(25)34)28-13-15-36(16-14-28)20-26-21-37(22-29(26)24-9-4-3-5-10-24)31(33(40)41)17-23-7-6-8-23/h3-5,9-12,19,23,26,28-29,31H,2,6-8,13-18,20-22H2,1H3,(H,40,41)
InChIKeyURPPEMSWDQNWMG-UHFFFAOYSA-N
XLogP5.69
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclobutyl-2-[3-[[4-[3-(4-fluoro-2-methylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 20672642
3-cyclobutyl-2-[3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 21180616
3-cyclobutyl-2-[3-[[4-[2-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]propanoic acid
CID 18342624
2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 22458292
3-cyclobutyl-2-[3-(3-fluorophenyl)-4-[[4-[(5-fluoropyrimidin-2-yl)-propylamino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 18342621
(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-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
(2R)-3-cyclobutyl-2-[(3S)-3-[[4-(1-ethyl-3-naphthalen-1-ylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 59959060
(2R)-2-[(3S,4S)-3-[[4-[(1-benzylcyclopropyl)methyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 59963376
(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20664115
(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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The IUPAC name of 2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid (CID 22458243) is 2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid.
What is the SMILES notation for 2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The canonical SMILES for 2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid is CCN(C(=O)Cc1ccc(F)cc1Cl)C1CCN(CC2CN(C(CC3CCC3)C(=O)O)CC2c2ccccc2)CC1.
What is the InChIKey of 2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
The InChIKey is URPPEMSWDQNWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClFN3O3/c1-2-38(32(39)18-25-11-12-27(35)19-30(25)34)28-13-15-36(16-14-28)20-26-21-37(22-29(26)24-9-4-3-5-10-24)31(33(40)41)17-23-7-6-8-23/h3-5,9-12,19,23,26,28-29,31H,2,6-8,13-18,20-22H2,1H3,(H,40,41).
What are the key properties of 2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid?
2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid has a molecular weight of 584.18 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[[2-(2-chloro-4-fluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic acid is sourced from PubChem (CID 22458243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).