1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid

C18H24F2N2O4 — CID 122121569

IUPAC1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(CC(=O)NCCc2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C18H24F2N2O4/c1-12-8-14(17(24)25)10-22(9-12)11-16(23)21-7-6-13-2-4-15(5-3-13)26-18(19)20/h2-5,12,14,18H,6-11H2,1H3,(H,21,23)(H,24,25)
InChIKeyGRNPKTUHFMFYIF-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.99
Rot. Bonds8

About 1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid

1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121569) has the molecular formula C18H24F2N2O4 and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121569
Molecular FormulaC18H24F2N2O4
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Name1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(CC(=O)NCCc2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C18H24F2N2O4/c1-12-8-14(17(24)25)10-22(9-12)11-16(23)21-7-6-13-2-4-15(5-3-13)26-18(19)20/h2-5,12,14,18H,6-11H2,1H3,(H,21,23)(H,24,25)
InChIKeyGRNPKTUHFMFYIF-UHFFFAOYSA-N
XLogP1.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 30724972
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 120774997
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide;hydrochloride
CID 120774996
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-methyl-2-phenylpiperazin-1-yl)acetamide
CID 112801951
1-[2-[2-(4-tert-butyl-2,6-dimethylphenyl)ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121575
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 60672445
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 18136674
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 9342048
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 26574095
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methoxyethylamino)acetamide
CID 78912541
1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121437
1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121672

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid (CID 122121569) is 1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(CC(=O)NCCc2ccc(OC(F)F)cc2)C1.
What is the InChIKey of 1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is GRNPKTUHFMFYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O4/c1-12-8-14(17(24)25)10-22(9-12)11-16(23)21-7-6-13-2-4-15(5-3-13)26-18(19)20/h2-5,12,14,18H,6-11H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 370.40 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).