N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide

C18H16ClF3N4OS — CID 25341657

IUPACN-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H16ClF3N4OS/c1-2-8-26-14-9-11(18(20,21)22)5-6-12(14)25-17(26)28-10-15(27)24-13-4-3-7-23-16(13)19/h3-7,9H,2,8,10H2,1H3,(H,24,27)
InChIKeyUZSOKLZHLHUWHQ-UHFFFAOYSA-N
MW428.87 g/mol
LogP5.24
Rot. Bonds6

About N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide

N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 25341657) has the molecular formula C18H16ClF3N4OS and a molecular weight of 428.87 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID25341657
Molecular FormulaC18H16ClF3N4OS
Molecular Weight428.87 g/mol
Exact Mass428.07
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCCCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H16ClF3N4OS/c1-2-8-26-14-9-11(18(20,21)22)5-6-12(14)25-17(26)28-10-15(27)24-13-4-3-7-23-16(13)19/h3-7,9H,2,8,10H2,1H3,(H,24,27)
InChIKeyUZSOKLZHLHUWHQ-UHFFFAOYSA-N
XLogP5.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.87
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylpyrazol-3-yl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
CID 25330174
N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3894408
N-(1-cyanocyclohexyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
CID 18282974
N-(2-chloro-3-pyridinyl)-2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17371605
2-[(1-methylimidazol-2-yl)methylsulfanyl]-1-propyl-6-(trifluoromethyl)benzimidazole
CID 52662321
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115501975
N-(2-chloro-3-pyridinyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724438
N-(4-acetamidophenyl)-2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide
CID 25324095
1-[2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 31436504
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579130
2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 46922462
N-(2-chloro-3-pyridinyl)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 4847268

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide (CID 25341657) is N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide is CCCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is UZSOKLZHLHUWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4OS/c1-2-8-26-14-9-11(18(20,21)22)5-6-12(14)25-17(26)28-10-15(27)24-13-4-3-7-23-16(13)19/h3-7,9H,2,8,10H2,1H3,(H,24,27).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide?
N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 428.87 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 25341657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).