2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid

C27H35FN2O5 — CID 123652156

IUPAC2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(N2CC(C)C(Oc3ccc(N4CC(OC)CC4CC(=O)O)cc3)C(C)C2)c1
InChIInChI=1S/C27H35FN2O5/c1-17-14-29(25-13-22(33-3)9-10-24(25)28)15-18(2)27(17)35-21-7-5-19(6-8-21)30-16-23(34-4)11-20(30)12-26(31)32/h5-10,13,17-18,20,23,27H,11-12,14-16H2,1-4H3,(H,31,32)
InChIKeyLEYHSNXATXEENR-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.44
Rot. Bonds8

About 2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid

2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid (PubChem CID 123652156) has the molecular formula C27H35FN2O5 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid
PubChem CID123652156
Molecular FormulaC27H35FN2O5
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(N2CC(C)C(Oc3ccc(N4CC(OC)CC4CC(=O)O)cc3)C(C)C2)c1
InChIInChI=1S/C27H35FN2O5/c1-17-14-29(25-13-22(33-3)9-10-24(25)28)15-18(2)27(17)35-21-7-5-19(6-8-21)30-16-23(34-4)11-20(30)12-26(31)32/h5-10,13,17-18,20,23,27H,11-12,14-16H2,1-4H3,(H,31,32)
InChIKeyLEYHSNXATXEENR-UHFFFAOYSA-N
XLogP4.44
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,4R)-1-[4-[(3R,4R)-1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 171342065
2-[(2S,4R)-4-fluoro-1-[4-[1-(2-fluoro-5-methoxyphenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 75202606
2-[(2R,4R)-4-(difluoromethoxy)-1-[4-[(3R,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]pyrrolidin-2-yl]acetic acid
CID 171352410
2-[(2R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
CID 130252283
2-[(2R,4R)-1-[4-[[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]-methylamino]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 75204483
2-[1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid
CID 144629716
2-[(2R,4R)-1-[4-[1-(5-methoxy-2-methylphenyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
CID 130252547
2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 90175458
2-[(2S,3R,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxyphenyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
CID 130252387
2-[(2R,4R)-1-[4-[1-(2-benzyl-6-fluoro-3-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methylpyrrolidin-2-yl]acetic acid
CID 130252373
2-[(2S,3S,4R)-1-[4-[1-(5-ethoxy-2-fluorophenyl)piperidin-4-yl]oxyphenyl]-4-methoxy-3-(2-methylpropyl)pyrrolidin-2-yl]acetic acid
CID 122581317
2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-3-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 123879660

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid (CID 123652156) is 2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid is COc1ccc(F)c(N2CC(C)C(Oc3ccc(N4CC(OC)CC4CC(=O)O)cc3)C(C)C2)c1.
What is the InChIKey of 2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid?
The InChIKey is LEYHSNXATXEENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O5/c1-17-14-29(25-13-22(33-3)9-10-24(25)28)15-18(2)27(17)35-21-7-5-19(6-8-21)30-16-23(34-4)11-20(30)12-26(31)32/h5-10,13,17-18,20,23,27H,11-12,14-16H2,1-4H3,(H,31,32).
What are the key properties of 2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid?
2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid has a molecular weight of 486.58 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[1-(2-fluoro-5-methoxyphenyl)-3,5-dimethylpiperidin-4-yl]oxyphenyl]-4-methoxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 123652156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).