(3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide

C17H22F2N2O3 — CID 94671496

IUPAC(3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H22F2N2O3/c1-11-3-4-13(16(22)20-7-8-24-2)10-21(11)17(23)12-5-6-14(18)15(19)9-12/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H,20,22)/t11-,13-/m0/s1
InChIKeyBRJNUSMJPYGKQV-AAEUAGOBSA-N
MW340.37 g/mol
LogP1.97
Rot. Bonds5

About (3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide

(3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide (PubChem CID 94671496) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is (3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
PubChem CID94671496
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name(3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H22F2N2O3/c1-11-3-4-13(16(22)20-7-8-24-2)10-21(11)17(23)12-5-6-14(18)15(19)9-12/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H,20,22)/t11-,13-/m0/s1
InChIKeyBRJNUSMJPYGKQV-AAEUAGOBSA-N
XLogP1.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671510
(3R,6R)-1-(4-ethylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671477
2-[5-(2-methoxyethylcarbamoyl)-2-methylpiperidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055365
(3R,6R)-1-(2,3-dimethylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 97072416
6-[5-(2-methoxyethylcarbamoyl)-2-methylpiperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119182103
(3R,6S)-N-(2-methoxyethyl)-6-methyl-1-(4-methylthiophene-3-carbonyl)piperidine-3-carboxamide
CID 97221330
(3R,6S)-3-N-(2-methoxyethyl)-6-methyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 95150630
2-[5-(2-methoxyethylcarbamoyl)-2-methylpiperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975412
4-N-(3,4-difluorophenyl)-1-N-(2-methoxyethyl)cyclohexane-1,4-dicarboxamide
CID 109146590
N-butyl-1-[3-(methoxymethyl)benzoyl]-6-methylpiperidine-3-carboxamide
CID 51093171
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
1-(3-fluorobenzoyl)-N-(2-methoxyethyl)-6-(3-methylphenyl)piperidine-3-carboxamide
CID 46041560

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide (CID 94671496) is (3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide is COCCNC(=O)[C@H]1CC[C@H](C)N(C(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of (3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide?
The InChIKey is BRJNUSMJPYGKQV-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-11-3-4-13(16(22)20-7-8-24-2)10-21(11)17(23)12-5-6-14(18)15(19)9-12/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3,(H,20,22)/t11-,13-/m0/s1.
What are the key properties of (3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide?
(3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide has a molecular weight of 340.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 94671496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).