2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H46FN3O5S — CID 134610932

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(CN(Cc2ccc(F)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C35H46FN3O5S/c1-23-29(27-13-9-25(10-14-27)21-39(45(8,42)43)22-26-11-15-28(36)16-12-26)31(38-19-17-35(6,7)18-20-38)30(24(2)37-23)32(33(40)41)44-34(3,4)5/h9-16,32H,17-22H2,1-8H3,(H,40,41)
InChIKeyNIYZCOJGGTXYBA-UHFFFAOYSA-N
MW639.83 g/mol
LogP7.03
Rot. Bonds10

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134610932) has the molecular formula C35H46FN3O5S and a molecular weight of 639.83 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134610932
Molecular FormulaC35H46FN3O5S
Molecular Weight639.83 g/mol
Exact Mass639.31
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(CN(Cc2ccc(F)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C35H46FN3O5S/c1-23-29(27-13-9-25(10-14-27)21-39(45(8,42)43)22-26-11-15-28(36)16-12-26)31(38-19-17-35(6,7)18-20-38)30(24(2)37-23)32(33(40)41)44-34(3,4)5/h9-16,32H,17-22H2,1-8H3,(H,40,41)
InChIKeyNIYZCOJGGTXYBA-UHFFFAOYSA-N
XLogP7.03
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.83
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)propyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134607722
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134610937
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[3-(4-fluorophenyl)-1-hydroxypropyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134607717
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-2-methyl-3,4-dihydrochromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138591822
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[(2S)-2-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromen-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138591561
2-[4-(4-fluoro-4-methylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123303843
(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
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
2-[5-[4-[(4-cyanophenyl)methoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118307860
ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134610942
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134607694
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-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134610932) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-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-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(CN(Cc2ccc(F)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NIYZCOJGGTXYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN3O5S/c1-23-29(27-13-9-25(10-14-27)21-39(45(8,42)43)22-26-11-15-28(36)16-12-26)31(38-19-17-35(6,7)18-20-38)30(24(2)37-23)32(33(40)41)44-34(3,4)5/h9-16,32H,17-22H2,1-8H3,(H,40,41).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 639.83 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[[(4-fluorophenyl)methyl-methylsulfonylamino]methyl]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134610932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).