N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

C14H11ClF3N3O2S — CID 136797556

IUPACN-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H11ClF3N3O2S/c1-7(12(23)19-9-4-2-8(15)3-5-9)24-13-20-10(14(16,17)18)6-11(22)21-13/h2-7H,1H3,(H,19,23)(H,20,21,22)
InChIKeyQQOGCHRUIQZJRE-UHFFFAOYSA-N
MW377.78 g/mol
LogP3.56
Rot. Bonds4

About N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 136797556) has the molecular formula C14H11ClF3N3O2S and a molecular weight of 377.78 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID136797556
Molecular FormulaC14H11ClF3N3O2S
Molecular Weight377.78 g/mol
Exact Mass377.02
IUPAC NameN-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H11ClF3N3O2S/c1-7(12(23)19-9-4-2-8(15)3-5-9)24-13-20-10(14(16,17)18)6-11(22)21-13/h2-7H,1H3,(H,19,23)(H,20,21,22)
InChIKeyQQOGCHRUIQZJRE-UHFFFAOYSA-N
XLogP3.56
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136706622
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 136706613
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684699
methyl 2-[2-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734702
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684499
(2R)-N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552195
N-(4-chlorophenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135667371
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7225818
(2R)-N-(3-chlorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135853449
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 135420393
N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135410556
(2R)-N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135783764

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (CID 136797556) is N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is CC(Sc1nc(C(F)(F)F)cc(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is QQOGCHRUIQZJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2S/c1-7(12(23)19-9-4-2-8(15)3-5-9)24-13-20-10(14(16,17)18)6-11(22)21-13/h2-7H,1H3,(H,19,23)(H,20,21,22).
What are the key properties of N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 377.78 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 136797556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).