2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide

C17H19ClF3N3OS — CID 8789703

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc(C)n(CCCNC(=O)CSc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C17H19ClF3N3OS/c1-11-8-12(2)24(23-11)7-3-6-22-16(25)10-26-13-4-5-15(18)14(9-13)17(19,20)21/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,22,25)
InChIKeyWDWBXBWHGCFVKQ-UHFFFAOYSA-N
MW405.87 g/mol
LogP4.47
Rot. Bonds7

About 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide

2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide (PubChem CID 8789703) has the molecular formula C17H19ClF3N3OS and a molecular weight of 405.87 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
PubChem CID8789703
Molecular FormulaC17H19ClF3N3OS
Molecular Weight405.87 g/mol
Exact Mass405.09
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc(C)n(CCCNC(=O)CSc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C17H19ClF3N3OS/c1-11-8-12(2)24(23-11)7-3-6-22-16(25)10-26-13-4-5-15(18)14(9-13)17(19,20)21/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,22,25)
InChIKeyWDWBXBWHGCFVKQ-UHFFFAOYSA-N
XLogP4.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide (CID 8789703) is 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide is Cc1cc(C)n(CCCNC(=O)CSc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The InChIKey is WDWBXBWHGCFVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3OS/c1-11-8-12(2)24(23-11)7-3-6-22-16(25)10-26-13-4-5-15(18)14(9-13)17(19,20)21/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,22,25).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide has a molecular weight of 405.87 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 8789703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).