N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

C17H14ClF3N4O2S — CID 135996156

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCc1nc(SC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]c(=O)c1C#N
InChIInChI=1S/C17H14ClF3N4O2S/c1-3-12-10(7-22)15(27)25-16(24-12)28-8(2)14(26)23-13-6-9(17(19,20)21)4-5-11(13)18/h4-6,8H,3H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyHPQNYCPFGVIKHH-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.00
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 135996156) has the molecular formula C17H14ClF3N4O2S and a molecular weight of 430.84 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID135996156
Molecular FormulaC17H14ClF3N4O2S
Molecular Weight430.84 g/mol
Exact Mass430.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCc1nc(SC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]c(=O)c1C#N
InChIInChI=1S/C17H14ClF3N4O2S/c1-3-12-10(7-22)15(27)25-16(24-12)28-8(2)14(26)23-13-6-9(17(19,20)21)4-5-11(13)18/h4-6,8H,3H2,1-2H3,(H,23,26)(H,24,25,27)
InChIKeyHPQNYCPFGVIKHH-UHFFFAOYSA-N
XLogP4.00
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 135972505
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552766
(2R)-N-(3-chloro-4-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552770
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 135552745
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 135552747
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 135552329
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552331
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]butanamide
CID 136684204
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552814
benzyl (2R)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552815
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2079495

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 135996156) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is CCc1nc(SC(C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]c(=O)c1C#N.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is HPQNYCPFGVIKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2S/c1-3-12-10(7-22)15(27)25-16(24-12)28-8(2)14(26)23-13-6-9(17(19,20)21)4-5-11(13)18/h4-6,8H,3H2,1-2H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 430.84 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135996156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).