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

C20H15ClF3N5O4 — CID 25165925

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide
SMILESCc1cc(Oc2ccnc(C(=O)NO)n2)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3N5O4/c1-10-8-12(33-16-6-7-25-17(28-16)18(30)29-32)3-5-15(10)27-19(31)26-11-2-4-14(21)13(9-11)20(22,23)24/h2-9,32H,1H3,(H,29,30)(H2,26,27,31)
InChIKeyMPAZYIOHPAIMBU-UHFFFAOYSA-N
MW481.82 g/mol
LogP5.01
Rot. Bonds5

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

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide (PubChem CID 25165925) has the molecular formula C20H15ClF3N5O4 and a molecular weight of 481.82 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide
PubChem CID25165925
Molecular FormulaC20H15ClF3N5O4
Molecular Weight481.82 g/mol
Exact Mass481.08
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide
SMILESCc1cc(Oc2ccnc(C(=O)NO)n2)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF3N5O4/c1-10-8-12(33-16-6-7-25-17(28-16)18(30)29-32)3-5-15(10)27-19(31)26-11-2-4-14(21)13(9-11)20(22,23)24/h2-9,32H,1H3,(H,29,30)(H2,26,27,31)
InChIKeyMPAZYIOHPAIMBU-UHFFFAOYSA-N
XLogP5.01
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.82
LogP ≤ 55.01
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'}

Analyze 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide 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 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide (CID 25165925) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide is Cc1cc(Oc2ccnc(C(=O)NO)n2)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide?
The InChIKey is MPAZYIOHPAIMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O4/c1-10-8-12(33-16-6-7-25-17(28-16)18(30)29-32)3-5-15(10)27-19(31)26-11-2-4-14(21)13(9-11)20(22,23)24/h2-9,32H,1H3,(H,29,30)(H2,26,27,31).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide has a molecular weight of 481.82 g/mol, XLogP of 5.01, 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]-3-methylphenoxy]-N-hydroxypyrimidine-2-carboxamide is sourced from PubChem (CID 25165925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).