N-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide

C16H13Cl2F3N2OS — CID 2727235

IUPACN-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCSc1nccc(C(F)(F)F)c1C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2OS/c1-2-25-15-13(11(5-6-22-15)16(19,20)21)14(24)23-8-9-3-4-10(17)7-12(9)18/h3-7H,2,8H2,1H3,(H,23,24)
InChIKeyUCQLAOHFQNYHIE-UHFFFAOYSA-N
MW409.26 g/mol
LogP5.45
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide

N-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 2727235) has the molecular formula C16H13Cl2F3N2OS and a molecular weight of 409.26 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID2727235
Molecular FormulaC16H13Cl2F3N2OS
Molecular Weight409.26 g/mol
Exact Mass408.01
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCSc1nccc(C(F)(F)F)c1C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2OS/c1-2-25-15-13(11(5-6-22-15)16(19,20)21)14(24)23-8-9-3-4-10(17)7-12(9)18/h3-7H,2,8H2,1H3,(H,23,24)
InChIKeyUCQLAOHFQNYHIE-UHFFFAOYSA-N
XLogP5.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.26
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(2,4-dichlorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 631511
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 89310617
N-[(2,4-dichlorophenyl)methyl]-3-methyl-2-oxo-1-[4-(trifluoromethyl)pyrimidin-2-yl]imidazolidine-4-carboxamide
CID 25094350
N-[(2,4-dichlorophenyl)methyl]-2,4,5-trimethylbenzamide
CID 100708024
5-chloro-N-[(2,4-dichlorophenyl)methyl]pyrazine-2-carboxamide
CID 71655570
N-[(2,4-dichlorophenyl)methyl]-2,4-dimethylbenzamide
CID 2446682
4-chloro-N-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]pyridine-2-carboxamide
CID 9268867
N-[(2,4-dichlorophenyl)methyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 55512167
2-(2,4-dichlorophenyl)-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118802456
3-chloro-N-[(2,4-dichlorophenyl)methyl]pyridazine-4-carboxamide
CID 22992257
N-[(2,4-dichlorophenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3343317
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide (CID 2727235) is N-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide is CCSc1nccc(C(F)(F)F)c1C(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is UCQLAOHFQNYHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2OS/c1-2-25-15-13(11(5-6-22-15)16(19,20)21)14(24)23-8-9-3-4-10(17)7-12(9)18/h3-7H,2,8H2,1H3,(H,23,24).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 409.26 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-ethylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 2727235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).