propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C43H57FN2O4 — CID 126572240

IUPACpropan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(CC2=CCCCC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)OC(C)C
InChIInChI=1S/C43H57FN2O4/c1-29(2)49-41(47)40(50-42(4,5)6)37-30(3)45-36(28-32-12-10-9-11-13-32)38(39(37)46-25-23-43(7,8)24-26-46)33-16-20-35(21-17-33)48-27-22-31-14-18-34(44)19-15-31/h12,14-21,29,40H,9-11,13,22-28H2,1-8H3/t40-/m0/s1
InChIKeyOOZBSFNWEKPHQV-FAIXQHPJSA-N
MW684.94 g/mol
LogP10.29
Rot. Bonds12

About propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126572240) has the molecular formula C43H57FN2O4 and a molecular weight of 684.94 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID126572240
Molecular FormulaC43H57FN2O4
Molecular Weight684.94 g/mol
Exact Mass684.43
IUPAC Namepropan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(CC2=CCCCC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)OC(C)C
InChIInChI=1S/C43H57FN2O4/c1-29(2)49-41(47)40(50-42(4,5)6)37-30(3)45-36(28-32-12-10-9-11-13-32)38(39(37)46-25-23-43(7,8)24-26-46)33-16-20-35(21-17-33)48-27-22-31-14-18-34(44)19-15-31/h12,14-21,29,40H,9-11,13,22-28H2,1-8H3/t40-/m0/s1
InChIKeyOOZBSFNWEKPHQV-FAIXQHPJSA-N
XLogP10.29
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.94
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126572201
4-(4,4-dimethylpiperidin-1-yl)-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-5-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxo-2-propan-2-yloxyethyl]pyridine-2-carboxylic acid
CID 126572077
propan-2-yl (2S)-2-[6-(difluoromethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126572181
propan-2-yl (2S)-2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 135216607
propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 135207357
propan-2-yl (2S)-2-[4-(6-azaspiro[2.5]octan-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126574319
propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126574130
2-[6-[(4,4-difluoropiperidin-1-yl)methyl]-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 138752340
2-[6-[(4-chlorophenoxy)methyl]-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 138752347
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-[6-[(4,4-dimethylcyclohexyl)methyl]-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 138752275
(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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126572240) is propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(CC2=CCCCC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is OOZBSFNWEKPHQV-FAIXQHPJSA-N. The full InChI is InChI=1S/C43H57FN2O4/c1-29(2)49-41(47)40(50-42(4,5)6)37-30(3)45-36(28-32-12-10-9-11-13-32)38(39(37)46-25-23-43(7,8)24-26-46)33-16-20-35(21-17-33)48-27-22-31-14-18-34(44)19-15-31/h12,14-21,29,40H,9-11,13,22-28H2,1-8H3/t40-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 684.94 g/mol, XLogP of 10.29, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[6-(cyclohexen-1-ylmethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126572240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).