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

C20H15ClF3N5O4 — CID 25164535

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methoxypyrimidine-2-carboxamide
SMILESCONC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C20H15ClF3N5O4/c1-32-29-18(30)17-25-9-8-16(28-17)33-13-5-2-11(3-6-13)26-19(31)27-12-4-7-15(21)14(10-12)20(22,23)24/h2-10H,1H3,(H,29,30)(H2,26,27,31)
InChIKeyLJWLAQJPSCHXPN-UHFFFAOYSA-N
MW481.82 g/mol
LogP4.88
Rot. Bonds6

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

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methoxypyrimidine-2-carboxamide (PubChem CID 25164535) 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]phenoxy]-N-methoxypyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methoxypyrimidine-2-carboxamide
PubChem CID25164535
Molecular FormulaC20H15ClF3N5O4
Molecular Weight481.82 g/mol
Exact Mass481.08
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methoxypyrimidine-2-carboxamide
SMILESCONC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C20H15ClF3N5O4/c1-32-29-18(30)17-25-9-8-16(28-17)33-13-5-2-11(3-6-13)26-19(31)27-12-4-7-15(21)14(10-12)20(22,23)24/h2-10H,1H3,(H,29,30)(H2,26,27,31)
InChIKeyLJWLAQJPSCHXPN-UHFFFAOYSA-N
XLogP4.88
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.82
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-methoxypyrimidine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methoxypyrimidine-2-carboxamide (CID 25164535) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methoxypyrimidine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methoxypyrimidine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methoxypyrimidine-2-carboxamide is CONC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methoxypyrimidine-2-carboxamide?
The InChIKey is LJWLAQJPSCHXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O4/c1-32-29-18(30)17-25-9-8-16(28-17)33-13-5-2-11(3-6-13)26-19(31)27-12-4-7-15(21)14(10-12)20(22,23)24/h2-10H,1H3,(H,29,30)(H2,26,27,31).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methoxypyrimidine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methoxypyrimidine-2-carboxamide has a molecular weight of 481.82 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 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-methoxypyrimidine-2-carboxamide is sourced from PubChem (CID 25164535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).