(3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide

C24H29FN2O3 — CID 92994964

IUPAC(3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCCc1ccc([C@H]2C[C@H](C(=O)NCCOC)CN(C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C24H29FN2O3/c1-3-17-4-6-18(7-5-17)20-14-21(23(28)26-12-13-30-2)16-27(15-20)24(29)19-8-10-22(25)11-9-19/h4-11,20-21H,3,12-16H2,1-2H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyLBRVHXLPVCQWFI-SFTDATJTSA-N
MW412.51 g/mol
LogP3.40
Rot. Bonds7

About (3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide

(3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide (PubChem CID 92994964) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is (3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
PubChem CID92994964
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name(3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCCc1ccc([C@H]2C[C@H](C(=O)NCCOC)CN(C(=O)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C24H29FN2O3/c1-3-17-4-6-18(7-5-17)20-14-21(23(28)26-12-13-30-2)16-27(15-20)24(29)19-8-10-22(25)11-9-19/h4-11,20-21H,3,12-16H2,1-2H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyLBRVHXLPVCQWFI-SFTDATJTSA-N
XLogP3.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.40
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

5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 46065084
1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide
CID 46064987
5-(4-fluorophenyl)-N-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 42866511
(3R,5S)-1-(3,4-dimethoxybenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide
CID 92994853
1-(4-fluorobenzoyl)-4-(3-fluorophenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 42829590
(3S)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95527920
(3S,5S)-1-(3-fluorobenzoyl)-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpiperidine-3-carboxamide
CID 92995242
(3R,5R)-1-(3-fluorobenzoyl)-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpiperidine-3-carboxamide
CID 92995239
(3S,5R)-1-(4-methoxybenzoyl)-5-phenyl-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92994736
(3R,6R)-1-(4-ethylbenzoyl)-N-(2-methoxyethyl)-6-methylpiperidine-3-carboxamide
CID 94671477
(3S,5R)-N-[(2R)-butan-2-yl]-1-(4-fluorobenzoyl)-5-phenylpiperidine-3-carboxamide
CID 92994677
(3R,5S)-1-benzoyl-N-ethyl-5-phenylpiperidine-3-carboxamide
CID 92994765

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide?
The IUPAC name of (3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide (CID 92994964) is (3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide is CCc1ccc([C@H]2C[C@H](C(=O)NCCOC)CN(C(=O)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide?
The InChIKey is LBRVHXLPVCQWFI-SFTDATJTSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-3-17-4-6-18(7-5-17)20-14-21(23(28)26-12-13-30-2)16-27(15-20)24(29)19-8-10-22(25)11-9-19/h4-11,20-21H,3,12-16H2,1-2H3,(H,26,28)/t20-,21-/m0/s1.
What are the key properties of (3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide?
(3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(4-ethylphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 92994964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).