(3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide

C18H25FN2O3 — CID 94671510

IUPAC(3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2ccc(C)c(F)c2)C1
InChIInChI=1S/C18H25FN2O3/c1-12-4-6-14(10-16(12)19)18(23)21-11-15(7-5-13(21)2)17(22)20-8-9-24-3/h4,6,10,13,15H,5,7-9,11H2,1-3H3,(H,20,22)/t13-,15+/m1/s1
InChIKeyCPTLAGYMGLPDRH-HIFRSBDPSA-N
MW336.41 g/mol
LogP2.14
Rot. Bonds5

About (3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide

(3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide (PubChem CID 94671510) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is (3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
PubChem CID94671510
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name(3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2ccc(C)c(F)c2)C1
InChIInChI=1S/C18H25FN2O3/c1-12-4-6-14(10-16(12)19)18(23)21-11-15(7-5-13(21)2)17(22)20-8-9-24-3/h4,6,10,13,15H,5,7-9,11H2,1-3H3,(H,20,22)/t13-,15+/m1/s1
InChIKeyCPTLAGYMGLPDRH-HIFRSBDPSA-N
XLogP2.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.14
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,6S)-1-(3,4-difluorobenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671496
(3R,6R)-1-(4-ethylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671477
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
(3R,6R)-1-(2,3-dimethylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 97072416
(3R,6S)-N-(2-methoxyethyl)-6-methyl-1-(4-methylthiophene-3-carbonyl)piperidine-3-carboxamide
CID 97221330
2-[5-(2-methoxyethylcarbamoyl)-2-methylpiperidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055365
6-[5-(2-methoxyethylcarbamoyl)-2-methylpiperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119182103
1-(3-fluorobenzoyl)-N-(2-methoxyethyl)-6-(3-methylphenyl)piperidine-3-carboxamide
CID 46041560
(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
N-butyl-1-[3-(methoxymethyl)benzoyl]-6-methylpiperidine-3-carboxamide
CID 51093171
(3-fluoro-4-methylphenyl)-[(2S)-2-(3-methoxypropyl)piperidin-1-yl]methanone
CID 96575750

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide (CID 94671510) is (3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide is COCCNC(=O)[C@H]1CC[C@@H](C)N(C(=O)c2ccc(C)c(F)c2)C1.
What is the InChIKey of (3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide?
The InChIKey is CPTLAGYMGLPDRH-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-12-4-6-14(10-16(12)19)18(23)21-11-15(7-5-13(21)2)17(22)20-8-9-24-3/h4,6,10,13,15H,5,7-9,11H2,1-3H3,(H,20,22)/t13-,15+/m1/s1.
What are the key properties of (3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide?
(3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-(3-fluoro-4-methylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 94671510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).