(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H44F3N3O3 — CID 126573020

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-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-c1ccc2c(c1)CCN(Cc1c(F)ccc(F)c1F)C2
InChIInChI=1S/C36H44F3N3O3/c1-21-29(24-8-9-25-19-41(15-12-23(25)18-24)20-26-27(37)10-11-28(38)31(26)39)32(42-16-13-36(6,7)14-17-42)30(22(2)40-21)33(34(43)44)45-35(3,4)5/h8-11,18,33H,12-17,19-20H2,1-7H3,(H,43,44)/t33-/m0/s1
InChIKeyYXKMQHKTXUOPSJ-XIFFEERXSA-N
MW623.76 g/mol
LogP7.91
Rot. Bonds7

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126573020) has the molecular formula C36H44F3N3O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126573020
Molecular FormulaC36H44F3N3O3
Molecular Weight623.76 g/mol
Exact Mass623.33
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-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-c1ccc2c(c1)CCN(Cc1c(F)ccc(F)c1F)C2
InChIInChI=1S/C36H44F3N3O3/c1-21-29(24-8-9-25-19-41(15-12-23(25)18-24)20-26-27(37)10-11-28(38)31(26)39)32(42-16-13-36(6,7)14-17-42)30(22(2)40-21)33(34(43)44)45-35(3,4)5/h8-11,18,33H,12-17,19-20H2,1-7H3,(H,43,44)/t33-/m0/s1
InChIKeyYXKMQHKTXUOPSJ-XIFFEERXSA-N
XLogP7.91
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-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)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126573020) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-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-c1ccc2c(c1)CCN(Cc1c(F)ccc(F)c1F)C2.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YXKMQHKTXUOPSJ-XIFFEERXSA-N. The full InChI is InChI=1S/C36H44F3N3O3/c1-21-29(24-8-9-25-19-41(15-12-23(25)18-24)20-26-27(37)10-11-28(38)31(26)39)32(42-16-13-36(6,7)14-17-42)30(22(2)40-21)33(34(43)44)45-35(3,4)5/h8-11,18,33H,12-17,19-20H2,1-7H3,(H,43,44)/t33-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 623.76 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2,3,6-trifluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126573020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).