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

C31H37F2N3O3 — CID 135216719

IUPACpropan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
SMILESCc1ncc(-c2ccc(OCCc3cc(F)cc(F)c3)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C31H37F2N3O3/c1-20(2)39-29(37)17-26-21(3)34-19-27(30(26)36-11-9-31(4,5)10-12-36)28-7-6-25(18-35-28)38-13-8-22-14-23(32)16-24(33)15-22/h6-7,14-16,18-20H,8-13,17H2,1-5H3
InChIKeyHTGJMEJQSZVACX-UHFFFAOYSA-N
MW537.65 g/mol
LogP6.47
Rot. Bonds9

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

propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate (PubChem CID 135216719) has the molecular formula C31H37F2N3O3 and a molecular weight of 537.65 g/mol. Its IUPAC name is propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
PubChem CID135216719
Molecular FormulaC31H37F2N3O3
Molecular Weight537.65 g/mol
Exact Mass537.28
IUPAC Namepropan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
SMILESCc1ncc(-c2ccc(OCCc3cc(F)cc(F)c3)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C31H37F2N3O3/c1-20(2)39-29(37)17-26-21(3)34-19-27(30(26)36-11-9-31(4,5)10-12-36)28-7-6-25(18-35-28)38-13-8-22-14-23(32)16-24(33)15-22/h6-7,14-16,18-20H,8-13,17H2,1-5H3
InChIKeyHTGJMEJQSZVACX-UHFFFAOYSA-N
XLogP6.47
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutoxy)-2-pyridinyl]-3-pyridinyl]acetate
CID 135216480
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
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-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate
CID 153377841
2-[5-[5-[2-(2,6-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
CID 135216709
4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-5-[5-[2-(3-fluoro-4-methylphenyl)ethoxy]-2-pyridinyl]-2-methylpyridine
CID 135216532
2-[5-[5-[2-(2-chloro-6-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid
CID 135216502
2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-3-pyridinyl]acetic acid
CID 135216798
2-[5-[5-[2-(3-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142398912
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid
CID 135216240
4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methyl-5-[5-[2-(2,4,6-trifluorophenyl)ethoxy]-2-pyridinyl]pyridine;formic acid;2-methylpropan-2-ol
CID 142398948
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluorophenyl)ethoxy]pyrimidin-2-yl]-2-methyl-3-pyridinyl]acetic acid
CID 135216211

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
The IUPAC name of 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) is propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate is Cc1ncc(-c2ccc(OCCc3cc(F)cc(F)c3)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
The InChIKey is HTGJMEJQSZVACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O3/c1-20(2)39-29(37)17-26-21(3)34-19-27(30(26)36-11-9-31(4,5)10-12-36)28-7-6-25(18-35-28)38-13-8-22-14-23(32)16-24(33)15-22/h6-7,14-16,18-20H,8-13,17H2,1-5H3.
What are the key properties of propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?
propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate has a molecular weight of 537.65 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-[5-[2-(3,5-difluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 135216719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).