N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide

C18H16ClN3O2 — CID 94217569

IUPACN-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)[C@H](C#N)c1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O2/c1-12(23)22-17(13-5-7-14(19)8-6-13)10-18(24)15(11-20)16-4-2-3-9-21-16/h2-9,15,17H,10H2,1H3,(H,22,23)/t15-,17+/m1/s1
InChIKeyDUJFPXGHSQIBCV-WBVHZDCISA-N
MW341.80 g/mol
LogP3.18
Rot. Bonds6

About N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide

N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide (PubChem CID 94217569) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide.

Molecular Properties

Compound NameN-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide
PubChem CID94217569
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC NameN-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)[C@H](C#N)c1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O2/c1-12(23)22-17(13-5-7-14(19)8-6-13)10-18(24)15(11-20)16-4-2-3-9-21-16/h2-9,15,17H,10H2,1H3,(H,22,23)/t15-,17+/m1/s1
InChIKeyDUJFPXGHSQIBCV-WBVHZDCISA-N
XLogP3.18
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

S-[(3S)-3-cyano-2-oxo-3-pyridin-2-ylpropyl] ethanethioate
CID 41038214
3-acetamido-3-(4-chlorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide
CID 55487003
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
3-acetamido-3-(4-chlorophenyl)-N-(3-cyanophenyl)propanamide
CID 51195259
(3S)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 8751486
3-acetamido-3-(3-chlorophenyl)-N-pyridin-2-ylpropanamide
CID 110676844
methyl 3-cyano-2-oxo-3-pyridin-2-ylpropanoate
CID 3528141
ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
3-acetamido-3-(4-chlorophenyl)-N-[cyclopropyl(phenyl)methyl]propanamide
CID 46691683
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-pyridin-2-ylpropanamide
CID 29466251
(2R)-N-tert-butyl-2-cyano-2-pyridin-2-ylacetamide
CID 97253743
1-(4-chlorophenyl)-N-[(1S)-1-pyridin-2-ylethyl]propan-1-amine
CID 79040070

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide?
The IUPAC name of N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide (CID 94217569) is N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide.
What is the SMILES notation for N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide?
The canonical SMILES for N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide is CC(=O)N[C@@H](CC(=O)[C@H](C#N)c1ccccn1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide?
The InChIKey is DUJFPXGHSQIBCV-WBVHZDCISA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-12(23)22-17(13-5-7-14(19)8-6-13)10-18(24)15(11-20)16-4-2-3-9-21-16/h2-9,15,17H,10H2,1H3,(H,22,23)/t15-,17+/m1/s1.
What are the key properties of N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide?
N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide has a molecular weight of 341.80 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S)-1-(4-chlorophenyl)-4-cyano-3-oxo-4-pyridin-2-ylbutyl]acetamide is sourced from PubChem (CID 94217569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).