6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide

C20H15ClF3N5O3 — CID 25166113

IUPAC6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C20H15ClF3N5O3/c1-25-18(30)16-9-17(27-10-26-16)32-13-5-2-11(3-6-13)28-19(31)29-12-4-7-15(21)14(8-12)20(22,23)24/h2-10H,1H3,(H,25,30)(H2,28,29,31)
InChIKeyRYLOJDIIQQBRAX-UHFFFAOYSA-N
MW465.82 g/mol
LogP4.94
Rot. Bonds5

About 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide

6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide (PubChem CID 25166113) has the molecular formula C20H15ClF3N5O3 and a molecular weight of 465.82 g/mol. Its IUPAC name is 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide
PubChem CID25166113
Molecular FormulaC20H15ClF3N5O3
Molecular Weight465.82 g/mol
Exact Mass465.08
IUPAC Name6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C20H15ClF3N5O3/c1-25-18(30)16-9-17(27-10-26-16)32-13-5-2-11(3-6-13)28-19(31)29-12-4-7-15(21)14(8-12)20(22,23)24/h2-10H,1H3,(H,25,30)(H2,28,29,31)
InChIKeyRYLOJDIIQQBRAX-UHFFFAOYSA-N
XLogP4.94
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.82
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide (CID 25166113) is 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ncn1.
What is the InChIKey of 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide?
The InChIKey is RYLOJDIIQQBRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O3/c1-25-18(30)16-9-17(27-10-26-16)32-13-5-2-11(3-6-13)28-19(31)29-12-4-7-15(21)14(8-12)20(22,23)24/h2-10H,1H3,(H,25,30)(H2,28,29,31).
What are the key properties of 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide?
6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide has a molecular weight of 465.82 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 25166113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).