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

C19H13ClF3N3O2S — CID 135432090

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H13ClF3N3O2S/c20-13-7-6-12(19(21,22)23)8-15(13)24-17(28)10-29-18-25-14(9-16(27)26-18)11-4-2-1-3-5-11/h1-9H,10H2,(H,24,28)(H,25,26,27)
InChIKeyLGIPUEQKVQERLI-UHFFFAOYSA-N
MW439.85 g/mol
LogP4.84
Rot. Bonds5

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135432090) has the molecular formula C19H13ClF3N3O2S and a molecular weight of 439.85 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135432090
Molecular FormulaC19H13ClF3N3O2S
Molecular Weight439.85 g/mol
Exact Mass439.04
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H13ClF3N3O2S/c20-13-7-6-12(19(21,22)23)8-15(13)24-17(28)10-29-18-25-14(9-16(27)26-18)11-4-2-1-3-5-11/h1-9H,10H2,(H,24,28)(H,25,26,27)
InChIKeyLGIPUEQKVQERLI-UHFFFAOYSA-N
XLogP4.84
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135432090) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is LGIPUEQKVQERLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2S/c20-13-7-6-12(19(21,22)23)8-15(13)24-17(28)10-29-18-25-14(9-16(27)26-18)11-4-2-1-3-5-11/h1-9H,10H2,(H,24,28)(H,25,26,27).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 439.85 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135432090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).