ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

C16H11ClF3N3O2 — CID 2746323

IUPACethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C16H11ClF3N3O2/c1-2-25-15(24)12-6-9(8-21)14(23-13(12)16(18,19)20)22-11-5-3-4-10(17)7-11/h3-7H,2H2,1H3,(H,22,23)
InChIKeyCUEIYYUYVYJWIY-UHFFFAOYSA-N
MW369.73 g/mol
LogP4.55
Rot. Bonds4

About ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2746323) has the molecular formula C16H11ClF3N3O2 and a molecular weight of 369.73 g/mol. Its IUPAC name is ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2746323
Molecular FormulaC16H11ClF3N3O2
Molecular Weight369.73 g/mol
Exact Mass369.05
IUPAC Nameethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Nc2cccc(Cl)c2)nc1C(F)(F)F
InChIInChI=1S/C16H11ClF3N3O2/c1-2-25-15(24)12-6-9(8-21)14(23-13(12)16(18,19)20)22-11-5-3-4-10(17)7-11/h3-7H,2H2,1H3,(H,22,23)
InChIKeyCUEIYYUYVYJWIY-UHFFFAOYSA-N
XLogP4.55
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 6-(benzylamino)-5-cyano-2-methylnicotinate
CID 1471725
Ethyl 5-cyano-6-[4-(phenylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2746549
Ethyl 6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
CID 2746550
Ethyl 5-cyano-6-(4-{[(3,4-dichlorophenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24750723
Ethyl 5-cyano-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752130
Ethyl 6-(4-{[(2-chlorobenzyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
CID 24752271
Ethyl 6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoromethyl)nicotinate
CID 24752557
Ethyl 5-cyano-6-(4-{[(3-cyanophenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24752559
Ethyl 5-cyano-2-methyl-6-[(phenylmethyl)amino]-3-pyridinecarboxylate
CID 663782
Ethyl 5-cyano-2-(trifluoromethyl)-6-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 2746551
Ethyl 5-cyano-6-(4-{[(3,4-difluorophenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24751300
Ethyl 5-cyano-6-(4-{[(2-methylphenyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate
CID 24751438

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate (CID 2746323) is ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(Nc2cccc(Cl)c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is CUEIYYUYVYJWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2/c1-2-25-15(24)12-6-9(8-21)14(23-13(12)16(18,19)20)22-11-5-3-4-10(17)7-11/h3-7H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 369.73 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-chloroanilino)-5-cyano-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2746323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).