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

C14H17ClF3N3OS — CID 52972735

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide
SMILESCC1NNC(C)C1NC(=O)CSc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H17ClF3N3OS/c1-7-13(8(2)21-20-7)19-12(22)6-23-9-3-4-11(15)10(5-9)14(16,17)18/h3-5,7-8,13,20-21H,6H2,1-2H3,(H,19,22)
InChIKeyDDDBDEXRCRSPIP-UHFFFAOYSA-N
MW367.82 g/mol
LogP2.82
Rot. Bonds4

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

2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide (PubChem CID 52972735) has the molecular formula C14H17ClF3N3OS and a molecular weight of 367.82 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide
PubChem CID52972735
Molecular FormulaC14H17ClF3N3OS
Molecular Weight367.82 g/mol
Exact Mass367.07
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide
SMILESCC1NNC(C)C1NC(=O)CSc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H17ClF3N3OS/c1-7-13(8(2)21-20-7)19-12(22)6-23-9-3-4-11(15)10(5-9)14(16,17)18/h3-5,7-8,13,20-21H,6H2,1-2H3,(H,19,22)
InChIKeyDDDBDEXRCRSPIP-UHFFFAOYSA-N
XLogP2.82
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]-N-methylacetamide
CID 8789728
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 7744043
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 16514513
N-(2-acetylphenyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7363976
N-(butylcarbamoyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 8789742
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7744050
2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetyl]-methylamino]-N-methylacetamide
CID 8789689
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 7744021
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 7744036
N-(2-chloro-3-pyridinyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 4847268
1-chloro-4-ethylsulfanyl-2-(trifluoromethyl)benzene
CID 91876352
2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 16514536

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide (CID 52972735) is 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide is CC1NNC(C)C1NC(=O)CSc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide?
The InChIKey is DDDBDEXRCRSPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N3OS/c1-7-13(8(2)21-20-7)19-12(22)6-23-9-3-4-11(15)10(5-9)14(16,17)18/h3-5,7-8,13,20-21H,6H2,1-2H3,(H,19,22).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(3,5-dimethylpyrazolidin-4-yl)acetamide has a molecular weight of 367.82 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 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-(3,5-dimethylpyrazolidin-4-yl)acetamide is sourced from PubChem (CID 52972735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).