N-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

C14H11ClF3N3O2S — CID 135412533

IUPACN-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc(Cl)ccc1NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C14H11ClF3N3O2S/c1-7-4-8(15)2-3-9(7)19-12(23)6-24-13-20-10(14(16,17)18)5-11(22)21-13/h2-5H,6H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyFBMUJHQQDGOBFY-UHFFFAOYSA-N
MW377.78 g/mol
LogP3.48
Rot. Bonds4

About N-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135412533) has the molecular formula C14H11ClF3N3O2S and a molecular weight of 377.78 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135412533
Molecular FormulaC14H11ClF3N3O2S
Molecular Weight377.78 g/mol
Exact Mass377.02
IUPAC NameN-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1cc(Cl)ccc1NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1
InChIInChI=1S/C14H11ClF3N3O2S/c1-7-4-8(15)2-3-9(7)19-12(23)6-24-13-20-10(14(16,17)18)5-11(22)21-13/h2-5H,6H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyFBMUJHQQDGOBFY-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135412533) is N-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1cc(Cl)ccc1NC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is FBMUJHQQDGOBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2S/c1-7-4-8(15)2-3-9(7)19-12(23)6-24-13-20-10(14(16,17)18)5-11(22)21-13/h2-5H,6H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 377.78 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135412533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).