carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate

C22H15ClF3N3O5 — CID 90938890

IUPACcarbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate
SMILESNC(=O)OC(=O)c1cc(Oc2ccc(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C22H15ClF3N3O5/c23-17-6-3-13(10-16(17)22(24,25)26)29-19(30)9-12-1-4-14(5-2-12)33-15-7-8-28-18(11-15)20(31)34-21(27)32/h1-8,10-11H,9H2,(H2,27,32)(H,29,30)
InChIKeyKSJARKXWLBZVES-UHFFFAOYSA-N
MW493.83 g/mol
LogP4.96
Rot. Bonds6

About carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate

carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate (PubChem CID 90938890) has the molecular formula C22H15ClF3N3O5 and a molecular weight of 493.83 g/mol. Its IUPAC name is carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namecarbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate
PubChem CID90938890
Molecular FormulaC22H15ClF3N3O5
Molecular Weight493.83 g/mol
Exact Mass493.07
IUPAC Namecarbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate
SMILESNC(=O)OC(=O)c1cc(Oc2ccc(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C22H15ClF3N3O5/c23-17-6-3-13(10-16(17)22(24,25)26)29-19(30)9-12-1-4-14(5-2-12)33-15-7-8-28-18(11-15)20(31)34-21(27)32/h1-8,10-11H,9H2,(H2,27,32)(H,29,30)
InChIKeyKSJARKXWLBZVES-UHFFFAOYSA-N
XLogP4.96
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.83
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate?
The IUPAC name of carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate (CID 90938890) is carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate.
What is the SMILES notation for carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate?
The canonical SMILES for carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate is NC(=O)OC(=O)c1cc(Oc2ccc(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate?
The InChIKey is KSJARKXWLBZVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O5/c23-17-6-3-13(10-16(17)22(24,25)26)29-19(30)9-12-1-4-14(5-2-12)33-15-7-8-28-18(11-15)20(31)34-21(27)32/h1-8,10-11H,9H2,(H2,27,32)(H,29,30).
What are the key properties of carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate?
carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate has a molecular weight of 493.83 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 90938890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).