methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate

C23H28F2N2O6 — CID 10238660

IUPACmethyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(C#N)(c2ccc(OC(F)F)c(OC3CCC(OC(C)=O)C3)c2)CC1
InChIInChI=1S/C23H28F2N2O6/c1-15(28)31-17-4-5-18(12-17)32-20-11-16(3-6-19(20)33-22(24)25)23(14-26)7-9-27(10-8-23)13-21(29)30-2/h3,6,11,17-18,22H,4-5,7-10,12-13H2,1-2H3
InChIKeyRGIAEEQSMCSCFC-UHFFFAOYSA-N
MW466.48 g/mol
LogP3.18
Rot. Bonds8

About methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate

methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate (PubChem CID 10238660) has the molecular formula C23H28F2N2O6 and a molecular weight of 466.48 g/mol. Its IUPAC name is methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate
PubChem CID10238660
Molecular FormulaC23H28F2N2O6
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Namemethyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(C#N)(c2ccc(OC(F)F)c(OC3CCC(OC(C)=O)C3)c2)CC1
InChIInChI=1S/C23H28F2N2O6/c1-15(28)31-17-4-5-18(12-17)32-20-11-16(3-6-19(20)33-22(24)25)23(14-26)7-9-27(10-8-23)13-21(29)30-2/h3,6,11,17-18,22H,4-5,7-10,12-13H2,1-2H3
InChIKeyRGIAEEQSMCSCFC-UHFFFAOYSA-N
XLogP3.18
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate (CID 10238660) is methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate is COC(=O)CN1CCC(C#N)(c2ccc(OC(F)F)c(OC3CCC(OC(C)=O)C3)c2)CC1.
What is the InChIKey of methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate?
The InChIKey is RGIAEEQSMCSCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O6/c1-15(28)31-17-4-5-18(12-17)32-20-11-16(3-6-19(20)33-22(24)25)23(14-26)7-9-27(10-8-23)13-21(29)30-2/h3,6,11,17-18,22H,4-5,7-10,12-13H2,1-2H3.
What are the key properties of methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate?
methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate has a molecular weight of 466.48 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(3-acetyloxycyclopentyl)oxy-4-(difluoromethoxy)phenyl]-4-cyanopiperidin-1-yl]acetate is sourced from PubChem (CID 10238660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).