propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate

C32H38F2N2O3 — CID 135216432

IUPACpropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate
SMILESCc1ncc(-c2ccc(OCCc3ccc(F)cc3)cc2F)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C32H38F2N2O3/c1-21(2)39-30(37)19-27-22(3)35-20-28(31(27)36-15-13-32(4,5)14-16-36)26-11-10-25(18-29(26)34)38-17-12-23-6-8-24(33)9-7-23/h6-11,18,20-21H,12-17,19H2,1-5H3
InChIKeyVYPMLQCHPDIMJB-UHFFFAOYSA-N
MW536.66 g/mol
LogP7.08
Rot. Bonds9

About propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate (PubChem CID 135216432) has the molecular formula C32H38F2N2O3 and a molecular weight of 536.66 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate
PubChem CID135216432
Molecular FormulaC32H38F2N2O3
Molecular Weight536.66 g/mol
Exact Mass536.29
IUPAC Namepropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate
SMILESCc1ncc(-c2ccc(OCCc3ccc(F)cc3)cc2F)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C32H38F2N2O3/c1-21(2)39-30(37)19-27-22(3)35-20-28(31(27)36-15-13-32(4,5)14-16-36)26-11-10-25(18-29(26)34)38-17-12-23-6-8-24(33)9-7-23/h6-11,18,20-21H,12-17,19H2,1-5H3
InChIKeyVYPMLQCHPDIMJB-UHFFFAOYSA-N
XLogP7.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
CID 135216719
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid
CID 135216211
propan-2-yl 2-[6-cyano-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate
CID 126582184
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutoxy)-2-pyridinyl]-3-pyridinyl]acetate
CID 135216480
2-[5-[2,3-difluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
CID 135216178
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate
CID 153377886
2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
CID 153377803
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(3-fluoro-4-methylphenoxy)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
CID 146282137
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
CID 135216313
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398928
2-methylpropan-2-ol;propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate
CID 153377841
2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid
CID 135216798

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate (CID 135216432) is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate is Cc1ncc(-c2ccc(OCCc3ccc(F)cc3)cc2F)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate?
The InChIKey is VYPMLQCHPDIMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N2O3/c1-21(2)39-30(37)19-27-22(3)35-20-28(31(27)36-15-13-32(4,5)14-16-36)26-11-10-25(18-29(26)34)38-17-12-23-6-8-24(33)9-7-23/h6-11,18,20-21H,12-17,19H2,1-5H3.
What are the key properties of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate?
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate has a molecular weight of 536.66 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 135216432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).