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

C36H45FN2O4 — CID 138591561

About 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

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 (PubChem CID 138591561) has the molecular formula C36H45FN2O4 and a molecular weight of 588.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 138591561
• Molecular Formula: C36H45FN2O4
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.34
• IUPAC Name: 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
• SMILES: Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CC[C@@H](Cc1ccc(F)cc1)O2
• InChI: InChI=1S/C36H45FN2O4/c1-22-30(26-11-15-29-25(21-26)10-14-28(42-29)20-24-8-12-27(37)13-9-24)32(39-18-16-36(6,7)17-19-39)31(23(2)38-22)33(34(40)41)43-35(3,4)5/h8-9,11-13,15,21,28,33H,10,14,16-20H2,1-7H3,(H,40,41)/t28-,33?/m0/s1
• InChIKey: VOIQVDJOPKVCCH-YCIOTGQKSA-N
• XLogP: 8.01
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CC[C@@H](Cc1ccc(F)cc1)O2.

What is the InChIKey of 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?

The InChIKey is VOIQVDJOPKVCCH-YCIOTGQKSA-N. The full InChI is InChI=1S/C36H45FN2O4/c1-22-30(26-11-15-29-25(21-26)10-14-28(42-29)20-24-8-12-27(37)13-9-24)32(39-18-16-36(6,7)17-19-39)31(23(2)38-22)33(34(40)41)43-35(3,4)5/h8-9,11-13,15,21,28,33H,10,14,16-20H2,1-7H3,(H,40,41)/t28-,33?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 588.76 g/mol, XLogP of 8.01, 7 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-[(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 is sourced from PubChem (CID 138591561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).