(3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide

C23H23FN2O3S — CID 97017532

IUPAC(3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESO=C(NC[C@@H](O)c1cc2ccccc2s1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H23FN2O3S/c24-18-9-7-15(8-10-18)23(29)26-11-3-5-17(14-26)22(28)25-13-19(27)21-12-16-4-1-2-6-20(16)30-21/h1-2,4,6-10,12,17,19,27H,3,5,11,13-14H2,(H,25,28)/t17-,19-/m1/s1
InChIKeyKVNHLXSVQYEYTD-IEBWSBKVSA-N
MW426.51 g/mol
LogP3.74
Rot. Bonds5

About (3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide

(3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide (PubChem CID 97017532) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is (3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
PubChem CID97017532
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name(3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESO=C(NC[C@@H](O)c1cc2ccccc2s1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C23H23FN2O3S/c24-18-9-7-15(8-10-18)23(29)26-11-3-5-17(14-26)22(28)25-13-19(27)21-12-16-4-1-2-6-20(16)30-21/h1-2,4,6-10,12,17,19,27H,3,5,11,13-14H2,(H,25,28)/t17-,19-/m1/s1
InChIKeyKVNHLXSVQYEYTD-IEBWSBKVSA-N
XLogP3.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-phenylethyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119527413
N-[2-(dimethylamino)-3-phenylpropyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55484095
1-(4-fluorobenzoyl)-N-[2-(methylamino)propyl]piperidine-3-carboxamide;hydrochloride
CID 120831343
[(3S)-1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-(4-fluorophenyl)methanone
CID 69453906
1-(4-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 47128312
1-(4-fluorobenzoyl)-N-[(1-methylbenzimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 55454693
1-(4-fluorobenzoyl)-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 78854856
1-(4-fluorobenzoyl)-N-[(6-methyl-2-pyridinyl)methyl]piperidine-3-carboxamide
CID 87041460
(3S)-1-(4-fluorobenzoyl)-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 39724050
1-(4-fluorobenzoyl)-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 51272724
1-(4-fluorobenzoyl)piperidine-3-carbohydrazide
CID 54793956
1-(4-fluorobenzoyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 46403336

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide (CID 97017532) is (3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide is O=C(NC[C@@H](O)c1cc2ccccc2s1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The InChIKey is KVNHLXSVQYEYTD-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c24-18-9-7-15(8-10-18)23(29)26-11-3-5-17(14-26)22(28)25-13-19(27)21-12-16-4-1-2-6-20(16)30-21/h1-2,4,6-10,12,17,19,27H,3,5,11,13-14H2,(H,25,28)/t17-,19-/m1/s1.
What are the key properties of (3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
(3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide has a molecular weight of 426.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2R)-2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 97017532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).