(2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide

C23H29FN2O3 — CID 7324264

IUPAC(2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide
SMILESCCCC[C@@H](CC)CNC(=O)[C@H](C(=O)c1ccc(F)cc1)n1cc(C)ccc1=O
InChIInChI=1S/C23H29FN2O3/c1-4-6-7-17(5-2)14-25-23(29)21(26-15-16(3)8-13-20(26)27)22(28)18-9-11-19(24)12-10-18/h8-13,15,17,21H,4-7,14H2,1-3H3,(H,25,29)/t17-,21+/m1/s1
InChIKeyDWCVXBWFVNIXHI-UTKZUKDTSA-N
MW400.49 g/mol
LogP4.05
Rot. Bonds10

About (2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide

(2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide (PubChem CID 7324264) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide
PubChem CID7324264
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name(2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide
SMILESCCCC[C@@H](CC)CNC(=O)[C@H](C(=O)c1ccc(F)cc1)n1cc(C)ccc1=O
InChIInChI=1S/C23H29FN2O3/c1-4-6-7-17(5-2)14-25-23(29)21(26-15-16(3)8-13-20(26)27)22(28)18-9-11-19(24)12-10-18/h8-13,15,17,21H,4-7,14H2,1-3H3,(H,25,29)/t17-,21+/m1/s1
InChIKeyDWCVXBWFVNIXHI-UTKZUKDTSA-N
XLogP4.05
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide?
The IUPAC name of (2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide (CID 7324264) is (2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide.
What is the SMILES notation for (2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide?
The canonical SMILES for (2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide is CCCC[C@@H](CC)CNC(=O)[C@H](C(=O)c1ccc(F)cc1)n1cc(C)ccc1=O.
What is the InChIKey of (2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide?
The InChIKey is DWCVXBWFVNIXHI-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-4-6-7-17(5-2)14-25-23(29)21(26-15-16(3)8-13-20(26)27)22(28)18-9-11-19(24)12-10-18/h8-13,15,17,21H,4-7,14H2,1-3H3,(H,25,29)/t17-,21+/m1/s1.
What are the key properties of (2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide?
(2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide has a molecular weight of 400.49 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-ethylhexyl]-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)-3-oxopropanamide is sourced from PubChem (CID 7324264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).