2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid

C17H27F2NO3 — CID 154742425

IUPAC2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCC1CN(C(=O)CC2(CC(=O)O)CCCCC2)CC(C)C1(F)F
InChIInChI=1S/C17H27F2NO3/c1-12-10-20(11-13(2)17(12,18)19)14(21)8-16(9-15(22)23)6-4-3-5-7-16/h12-13H,3-11H2,1-2H3,(H,22,23)
InChIKeyHBRQHILRQBDYME-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.55
Rot. Bonds4

About 2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 154742425) has the molecular formula C17H27F2NO3 and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID154742425
Molecular FormulaC17H27F2NO3
Molecular Weight331.40 g/mol
Exact Mass331.20
IUPAC Name2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCC1CN(C(=O)CC2(CC(=O)O)CCCCC2)CC(C)C1(F)F
InChIInChI=1S/C17H27F2NO3/c1-12-10-20(11-13(2)17(12,18)19)14(21)8-16(9-15(22)23)6-4-3-5-7-16/h12-13H,3-11H2,1-2H3,(H,22,23)
InChIKeyHBRQHILRQBDYME-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid (CID 154742425) is 2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid is CC1CN(C(=O)CC2(CC(=O)O)CCCCC2)CC(C)C1(F)F.
What is the InChIKey of 2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is HBRQHILRQBDYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO3/c1-12-10-20(11-13(2)17(12,18)19)14(21)8-16(9-15(22)23)6-4-3-5-7-16/h12-13H,3-11H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 331.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 154742425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).