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

C33H42FN3O4 — CID 118307813

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)nc1
InChIInChI=1S/C33H42FN3O4/c1-21-27(24-10-13-26(35-20-24)40-19-14-23-8-11-25(34)12-9-23)29(37-17-15-33(6,7)16-18-37)28(22(2)36-21)30(31(38)39)41-32(3,4)5/h8-13,20,30H,14-19H2,1-7H3,(H,38,39)/t30-/m0/s1
InChIKeyUTYLKAOUKFVBOE-PMERELPUSA-N
MW563.71 g/mol
LogP7.09
Rot. Bonds9

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307813) has the molecular formula C33H42FN3O4 and a molecular weight of 563.71 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118307813
Molecular FormulaC33H42FN3O4
Molecular Weight563.71 g/mol
Exact Mass563.32
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)nc1
InChIInChI=1S/C33H42FN3O4/c1-21-27(24-10-13-26(35-20-24)40-19-14-23-8-11-25(34)12-9-23)29(37-17-15-33(6,7)16-18-37)28(22(2)36-21)30(31(38)39)41-32(3,4)5/h8-13,20,30H,14-19H2,1-7H3,(H,38,39)/t30-/m0/s1
InChIKeyUTYLKAOUKFVBOE-PMERELPUSA-N
XLogP7.09
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307813) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)nc1.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UTYLKAOUKFVBOE-PMERELPUSA-N. The full InChI is InChI=1S/C33H42FN3O4/c1-21-27(24-10-13-26(35-20-24)40-19-14-23-8-11-25(34)12-9-23)29(37-17-15-33(6,7)16-18-37)28(22(2)36-21)30(31(38)39)41-32(3,4)5/h8-13,20,30H,14-19H2,1-7H3,(H,38,39)/t30-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 563.71 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-3-pyridinyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).