carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate

C22H16ClF3N4O5 — CID 90884687

IUPACcarbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate
SMILESCN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Oc2ccnc(C(=O)OC(N)=O)c2)cc1
InChIInChI=1S/C22H16ClF3N4O5/c1-30(21(33)29-12-2-7-17(23)16(10-12)22(24,25)26)13-3-5-14(6-4-13)34-15-8-9-28-18(11-15)19(31)35-20(27)32/h2-11H,1H3,(H2,27,32)(H,29,33)
InChIKeyZGSJJJZBYKOCBP-UHFFFAOYSA-N
MW508.84 g/mol
LogP5.45
Rot. Bonds5

About carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate

carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate (PubChem CID 90884687) has the molecular formula C22H16ClF3N4O5 and a molecular weight of 508.84 g/mol. Its IUPAC name is carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namecarbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate
PubChem CID90884687
Molecular FormulaC22H16ClF3N4O5
Molecular Weight508.84 g/mol
Exact Mass508.08
IUPAC Namecarbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate
SMILESCN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Oc2ccnc(C(=O)OC(N)=O)c2)cc1
InChIInChI=1S/C22H16ClF3N4O5/c1-30(21(33)29-12-2-7-17(23)16(10-12)22(24,25)26)13-3-5-14(6-4-13)34-15-8-9-28-18(11-15)19(31)35-20(27)32/h2-11H,1H3,(H2,27,32)(H,29,33)
InChIKeyZGSJJJZBYKOCBP-UHFFFAOYSA-N
XLogP5.45
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.84
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate?
The IUPAC name of carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate (CID 90884687) is carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate.
What is the SMILES notation for carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate?
The canonical SMILES for carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate is CN(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Oc2ccnc(C(=O)OC(N)=O)c2)cc1.
What is the InChIKey of carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate?
The InChIKey is ZGSJJJZBYKOCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O5/c1-30(21(33)29-12-2-7-17(23)16(10-12)22(24,25)26)13-3-5-14(6-4-13)34-15-8-9-28-18(11-15)19(31)35-20(27)32/h2-11H,1H3,(H2,27,32)(H,29,33).
What are the key properties of carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate?
carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate has a molecular weight of 508.84 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl-methylamino]phenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 90884687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).