4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide

C21H16ClF3N4O4 — CID 91398300

IUPAC4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc(ONC(=O)Nc2ccc(Oc3ccnc(C(=O)NC(F)(F)F)c3)cc2)ccc1Cl
InChIInChI=1S/C21H16ClF3N4O4/c1-12-10-16(6-7-17(12)22)33-29-20(31)27-13-2-4-14(5-3-13)32-15-8-9-26-18(11-15)19(30)28-21(23,24)25/h2-11H,1H3,(H,28,30)(H2,27,29,31)
InChIKeySNKQJNZAEFRXNT-UHFFFAOYSA-N
MW480.83 g/mol
LogP5.20
Rot. Bonds6

About 4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide

4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 91398300) has the molecular formula C21H16ClF3N4O4 and a molecular weight of 480.83 g/mol. Its IUPAC name is 4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID91398300
Molecular FormulaC21H16ClF3N4O4
Molecular Weight480.83 g/mol
Exact Mass480.08
IUPAC Name4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1cc(ONC(=O)Nc2ccc(Oc3ccnc(C(=O)NC(F)(F)F)c3)cc2)ccc1Cl
InChIInChI=1S/C21H16ClF3N4O4/c1-12-10-16(6-7-17(12)22)33-29-20(31)27-13-2-4-14(5-3-13)32-15-8-9-26-18(11-15)19(30)28-21(23,24)25/h2-11H,1H3,(H,28,30)(H2,27,29,31)
InChIKeySNKQJNZAEFRXNT-UHFFFAOYSA-N
XLogP5.20
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.83
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide (CID 91398300) is 4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide is Cc1cc(ONC(=O)Nc2ccc(Oc3ccnc(C(=O)NC(F)(F)F)c3)cc2)ccc1Cl.
What is the InChIKey of 4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is SNKQJNZAEFRXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O4/c1-12-10-16(6-7-17(12)22)33-29-20(31)27-13-2-4-14(5-3-13)32-15-8-9-26-18(11-15)19(30)28-21(23,24)25/h2-11H,1H3,(H,28,30)(H2,27,29,31).
What are the key properties of 4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide?
4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 480.83 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chloro-3-methylphenoxy)carbamoylamino]phenoxy]-N-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 91398300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).