N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide

C21H17ClF3N3O3S — CID 16546919

IUPACN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccco1
InChIInChI=1S/C21H17ClF3N3O3S/c1-32-19-15(5-2-8-26-19)20(30)28(11-14-4-3-9-31-14)12-18(29)27-13-6-7-17(22)16(10-13)21(23,24)25/h2-10H,11-12H2,1H3,(H,27,29)
InChIKeyFVUDYHQATSWVKK-UHFFFAOYSA-N
MW483.90 g/mol
LogP5.35
Rot. Bonds7

About N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide

N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 16546919) has the molecular formula C21H17ClF3N3O3S and a molecular weight of 483.90 g/mol. Its IUPAC name is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide
PubChem CID16546919
Molecular FormulaC21H17ClF3N3O3S
Molecular Weight483.90 g/mol
Exact Mass483.06
IUPAC NameN-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccco1
InChIInChI=1S/C21H17ClF3N3O3S/c1-32-19-15(5-2-8-26-19)20(30)28(11-14-4-3-9-31-14)12-18(29)27-13-6-7-17(22)16(10-13)21(23,24)25/h2-10H,11-12H2,1H3,(H,27,29)
InChIKeyFVUDYHQATSWVKK-UHFFFAOYSA-N
XLogP5.35
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide (CID 16546919) is N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccco1.
What is the InChIKey of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is FVUDYHQATSWVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S/c1-32-19-15(5-2-8-26-19)20(30)28(11-14-4-3-9-31-14)12-18(29)27-13-6-7-17(22)16(10-13)21(23,24)25/h2-10H,11-12H2,1H3,(H,27,29).
What are the key properties of N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide?
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 483.90 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-(furan-2-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 16546919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).