N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide

C13H8Cl2F3N3OS — CID 59352891

IUPACN-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)Nc1ccc(Sc2nc(Cl)cc(Cl)n2)cc1
InChIInChI=1S/C13H8Cl2F3N3OS/c14-9-5-10(15)21-12(20-9)23-8-3-1-7(2-4-8)19-11(22)6-13(16,17)18/h1-5H,6H2,(H,19,22)
InChIKeyMJIUFWOHFGWPBU-UHFFFAOYSA-N
MW382.19 g/mol
LogP4.83
Rot. Bonds4

About N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide

N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide (PubChem CID 59352891) has the molecular formula C13H8Cl2F3N3OS and a molecular weight of 382.19 g/mol. Its IUPAC name is N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide
PubChem CID59352891
Molecular FormulaC13H8Cl2F3N3OS
Molecular Weight382.19 g/mol
Exact Mass380.97
IUPAC NameN-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)Nc1ccc(Sc2nc(Cl)cc(Cl)n2)cc1
InChIInChI=1S/C13H8Cl2F3N3OS/c14-9-5-10(15)21-12(20-9)23-8-3-1-7(2-4-8)19-11(22)6-13(16,17)18/h1-5H,6H2,(H,19,22)
InChIKeyMJIUFWOHFGWPBU-UHFFFAOYSA-N
XLogP4.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide (CID 59352891) is N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)Nc1ccc(Sc2nc(Cl)cc(Cl)n2)cc1.
What is the InChIKey of N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide?
The InChIKey is MJIUFWOHFGWPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3N3OS/c14-9-5-10(15)21-12(20-9)23-8-3-1-7(2-4-8)19-11(22)6-13(16,17)18/h1-5H,6H2,(H,19,22).
What are the key properties of N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide?
N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 382.19 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dichloropyrimidin-2-yl)sulfanylphenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 59352891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).