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

C22H25FN2O3 — CID 92994661

IUPAC(3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](c2ccccc2)CN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN2O3/c1-28-12-11-24-21(26)19-13-18(16-5-3-2-4-6-16)14-25(15-19)22(27)17-7-9-20(23)10-8-17/h2-10,18-19H,11-15H2,1H3,(H,24,26)/t18-,19-/m1/s1
InChIKeyJHDHXWJXWJZVDX-RTBURBONSA-N
MW384.45 g/mol
LogP2.83
Rot. Bonds6

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

(3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide (PubChem CID 92994661) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is (3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide
PubChem CID92994661
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name(3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H](c2ccccc2)CN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C22H25FN2O3/c1-28-12-11-24-21(26)19-13-18(16-5-3-2-4-6-16)14-25(15-19)22(27)17-7-9-20(23)10-8-17/h2-10,18-19H,11-15H2,1H3,(H,24,26)/t18-,19-/m1/s1
InChIKeyJHDHXWJXWJZVDX-RTBURBONSA-N
XLogP2.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide?
The IUPAC name of (3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide (CID 92994661) is (3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide is COCCNC(=O)[C@@H]1C[C@@H](c2ccccc2)CN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide?
The InChIKey is JHDHXWJXWJZVDX-RTBURBONSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-28-12-11-24-21(26)19-13-18(16-5-3-2-4-6-16)14-25(15-19)22(27)17-7-9-20(23)10-8-17/h2-10,18-19H,11-15H2,1H3,(H,24,26)/t18-,19-/m1/s1.
What are the key properties of (3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide?
(3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide has a molecular weight of 384.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)-5-phenylpiperidine-3-carboxamide is sourced from PubChem (CID 92994661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).