2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid

C28H29Cl2FN2O2S — CID 20664193

IUPAC2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(Cl)cc1Cl)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C28H29Cl2FN2O2S/c29-22-3-6-24(26(30)13-22)27(28(34)35)33-15-21(25(16-33)20-9-12-36-17-20)14-32-10-7-19(8-11-32)18-1-4-23(31)5-2-18/h1-6,9,12-13,17,19,21,25,27H,7-8,10-11,14-16H2,(H,34,35)
InChIKeyUSFMKOZVMSOBNV-UHFFFAOYSA-N
MW547.52 g/mol
LogP6.91
Rot. Bonds7

About 2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid

2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid (PubChem CID 20664193) has the molecular formula C28H29Cl2FN2O2S and a molecular weight of 547.52 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid
PubChem CID20664193
Molecular FormulaC28H29Cl2FN2O2S
Molecular Weight547.52 g/mol
Exact Mass546.13
IUPAC Name2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)C(c1ccc(Cl)cc1Cl)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C28H29Cl2FN2O2S/c29-22-3-6-24(26(30)13-22)27(28(34)35)33-15-21(25(16-33)20-9-12-36-17-20)14-32-10-7-19(8-11-32)18-1-4-23(31)5-2-18/h1-6,9,12-13,17,19,21,25,27H,7-8,10-11,14-16H2,(H,34,35)
InChIKeyUSFMKOZVMSOBNV-UHFFFAOYSA-N
XLogP6.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3R)-1-benzyl-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(4-fluorophenyl)piperidine
CID 142015423
(4,5-dichloro-1,2-thiazol-3-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694473
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 18364847
[(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone
CID 142015454
(3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 18364808
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-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methylnaphthalen-1-yl)methanone
CID 20694424
4-(4-fluorophenyl)-1-[[1-(naphthalen-1-ylmethyl)-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 18364771
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone
CID 18364757
2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide
CID 18364882
[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015424
(6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 18364753

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid (CID 20664193) is 2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid is O=C(O)C(c1ccc(Cl)cc1Cl)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid?
The InChIKey is USFMKOZVMSOBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O2S/c29-22-3-6-24(26(30)13-22)27(28(34)35)33-15-21(25(16-33)20-9-12-36-17-20)14-32-10-7-19(8-11-32)18-1-4-23(31)5-2-18/h1-6,9,12-13,17,19,21,25,27H,7-8,10-11,14-16H2,(H,34,35).
What are the key properties of 2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid?
2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid has a molecular weight of 547.52 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 20664193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).