1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid

C17H22F2N2O4 — CID 122121672

IUPAC1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(C)C(=O)Nc2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C17H22F2N2O4/c1-10-7-12(16(23)24)9-21(8-10)11(2)15(22)20-13-3-5-14(6-4-13)25-17(18)19/h3-6,10-12,17H,7-9H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyXYCLHSGWOJBYGV-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.66
Rot. Bonds6

About 1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid

1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121672) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121672
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(C)C(=O)Nc2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C17H22F2N2O4/c1-10-7-12(16(23)24)9-21(8-10)11(2)15(22)20-13-3-5-14(6-4-13)25-17(18)19/h3-6,10-12,17H,7-9H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyXYCLHSGWOJBYGV-UHFFFAOYSA-N
XLogP2.66
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]piperidine-3-carboxylic acid
CID 122121679
(2R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-phenylpropanamide
CID 100844501
1-[1-(3-bromoanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121558
(2R)-N-(4-chlorophenyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 98319058
N-[4-(difluoromethoxy)phenyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114132
N-[4-(difluoromethoxy)phenyl]-2-(4-ethylpiperazin-1-yl)propanamide
CID 86906751
1-[1-(2-acetylanilino)-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid
CID 122121543
N-(3,4-difluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 24506608
N-[4-(difluoromethoxy)phenyl]-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]propanamide
CID 42891150
(2R)-N-[4-(difluoromethoxy)phenyl]-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propanamide
CID 98761137
N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932277
(2S)-N-(4-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275474

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid (CID 122121672) is 1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(C)C(=O)Nc2ccc(OC(F)F)cc2)C1.
What is the InChIKey of 1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is XYCLHSGWOJBYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-10-7-12(16(23)24)9-21(8-10)11(2)15(22)20-13-3-5-14(6-4-13)25-17(18)19/h3-6,10-12,17H,7-9H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid?
1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 356.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethoxy)anilino]-1-oxopropan-2-yl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).