4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide

C19H13ClF3N5O4 — CID 25164939

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc(C(=O)NO)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H13ClF3N5O4/c20-14-6-3-11(9-13(14)19(21,22)23)26-18(30)25-10-1-4-12(5-2-10)32-15-7-8-24-16(27-15)17(29)28-31/h1-9,31H,(H,28,29)(H2,25,26,30)
InChIKeyDHKBGHSOCNDMNV-UHFFFAOYSA-N
MW467.79 g/mol
LogP4.70
Rot. Bonds5

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide (PubChem CID 25164939) has the molecular formula C19H13ClF3N5O4 and a molecular weight of 467.79 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide
PubChem CID25164939
Molecular FormulaC19H13ClF3N5O4
Molecular Weight467.79 g/mol
Exact Mass467.06
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc(C(=O)NO)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H13ClF3N5O4/c20-14-6-3-11(9-13(14)19(21,22)23)26-18(30)25-10-1-4-12(5-2-10)32-15-7-8-24-16(27-15)17(29)28-31/h1-9,31H,(H,28,29)(H2,25,26,30)
InChIKeyDHKBGHSOCNDMNV-UHFFFAOYSA-N
XLogP4.70
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.79
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide (CID 25164939) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide is O=C(Nc1ccc(Oc2ccnc(C(=O)NO)n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide?
The InChIKey is DHKBGHSOCNDMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O4/c20-14-6-3-11(9-13(14)19(21,22)23)26-18(30)25-10-1-4-12(5-2-10)32-15-7-8-24-16(27-15)17(29)28-31/h1-9,31H,(H,28,29)(H2,25,26,30).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide has a molecular weight of 467.79 g/mol, XLogP of 4.70, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-hydroxypyrimidine-2-carboxamide is sourced from PubChem (CID 25164939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).