2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H48FN5O6 — CID 138752240

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nnc(C(=O)N(C)Cc2nc(C)c(C(OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc(OCCc3ccc(F)cc3)cc2)o1
InChIInChI=1S/C39H48FN5O6/c1-24-31(34(37(47)48)51-38(3,4)5)33(45-20-18-39(6,7)19-21-45)32(30(41-24)23-44(8)36(46)35-43-42-25(2)50-35)27-11-15-29(16-12-27)49-22-17-26-9-13-28(40)14-10-26/h9-16,34H,17-23H2,1-8H3,(H,47,48)
InChIKeyKOIAWOOGOSQOEG-UHFFFAOYSA-N
MW701.84 g/mol
LogP7.35
Rot. Bonds12

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 138752240) has the molecular formula C39H48FN5O6 and a molecular weight of 701.84 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID138752240
Molecular FormulaC39H48FN5O6
Molecular Weight701.84 g/mol
Exact Mass701.36
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nnc(C(=O)N(C)Cc2nc(C)c(C(OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc(OCCc3ccc(F)cc3)cc2)o1
InChIInChI=1S/C39H48FN5O6/c1-24-31(34(37(47)48)51-38(3,4)5)33(45-20-18-39(6,7)19-21-45)32(30(41-24)23-44(8)36(46)35-43-42-25(2)50-35)27-11-15-29(16-12-27)49-22-17-26-9-13-28(40)14-10-26/h9-16,34H,17-23H2,1-8H3,(H,47,48)
InChIKeyKOIAWOOGOSQOEG-UHFFFAOYSA-N
XLogP7.35
TPSA131.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.84
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

2-[6-[3-(dimethylamino)propyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752316
2-[6-[(4,4-dimethylcyclohexyl)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752275
2-[6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752340
2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752347
(2S)-2-[6-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126572159
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206487
2-[6-carbamoyl-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206422
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126572040
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(formamidomethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126572277
2-[6-[3-(dimethylamino)propyl-methylamino]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206548
2-[6-(cyclobutylmethoxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752343
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373557

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 138752240) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nnc(C(=O)N(C)Cc2nc(C)c(C(OC(C)(C)C)C(=O)O)c(N3CCC(C)(C)CC3)c2-c2ccc(OCCc3ccc(F)cc3)cc2)o1.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KOIAWOOGOSQOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48FN5O6/c1-24-31(34(37(47)48)51-38(3,4)5)33(45-20-18-39(6,7)19-21-45)32(30(41-24)23-44(8)36(46)35-43-42-25(2)50-35)27-11-15-29(16-12-27)49-22-17-26-9-13-28(40)14-10-26/h9-16,34H,17-23H2,1-8H3,(H,47,48).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 701.84 g/mol, XLogP of 7.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 138752240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).