2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H46FN3O3 — CID 134538455

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(C2=CCN(CCCc3ccc(F)cc3)CC2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H46FN3O3/c1-23-28(30(31(38)39)40-32(2,3)4)29(37-20-15-33(5,6)16-21-37)27(22-35-23)25-13-18-36(19-14-25)17-7-8-24-9-11-26(34)12-10-24/h9-13,22,30H,7-8,14-21H2,1-6H3,(H,38,39)
InChIKeyQSTQQTYWCAQZRU-UHFFFAOYSA-N
MW551.75 g/mol
LogP6.82
Rot. Bonds9

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134538455) has the molecular formula C33H46FN3O3 and a molecular weight of 551.75 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134538455
Molecular FormulaC33H46FN3O3
Molecular Weight551.75 g/mol
Exact Mass551.35
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(C2=CCN(CCCc3ccc(F)cc3)CC2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H46FN3O3/c1-23-28(30(31(38)39)40-32(2,3)4)29(37-20-15-33(5,6)16-21-37)27(22-35-23)25-13-18-36(19-14-25)17-7-8-24-9-11-26(34)12-10-24/h9-13,22,30H,7-8,14-21H2,1-6H3,(H,38,39)
InChIKeyQSTQQTYWCAQZRU-UHFFFAOYSA-N
XLogP6.82
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-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 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134538455) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-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-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(C2=CCN(CCCc3ccc(F)cc3)CC2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is QSTQQTYWCAQZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN3O3/c1-23-28(30(31(38)39)40-32(2,3)4)29(37-20-15-33(5,6)16-21-37)27(22-35-23)25-13-18-36(19-14-25)17-7-8-24-9-11-26(34)12-10-24/h9-13,22,30H,7-8,14-21H2,1-6H3,(H,38,39).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 551.75 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[1-[3-(4-fluorophenyl)propyl]-3,6-dihydro-2H-pyridin-4-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134538455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).