3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide

C23H20F3N3O4 — CID 10310634

IUPAC3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2)c1
InChIInChI=1S/C23H20F3N3O4/c1-27-21(30)14-4-3-5-18(12-14)33-17-9-7-16(8-10-17)28-22(31)29-19-13-15(23(24,25)26)6-11-20(19)32-2/h3-13H,1-2H3,(H,27,30)(H2,28,29,31)
InChIKeyRTMLHKIXCXINOY-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.51
Rot. Bonds6

About 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide

3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide (PubChem CID 10310634) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide
PubChem CID10310634
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2)c1
InChIInChI=1S/C23H20F3N3O4/c1-27-21(30)14-4-3-5-18(12-14)33-17-9-7-16(8-10-17)28-22(31)29-19-13-15(23(24,25)26)6-11-20(19)32-2/h3-13H,1-2H3,(H,27,30)(H2,28,29,31)
InChIKeyRTMLHKIXCXINOY-UHFFFAOYSA-N
XLogP5.51
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide?
The IUPAC name of 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide (CID 10310634) is 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide?
The canonical SMILES for 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide is CNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OC)cc2)c1.
What is the InChIKey of 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide?
The InChIKey is RTMLHKIXCXINOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-27-21(30)14-4-3-5-18(12-14)33-17-9-7-16(8-10-17)28-22(31)29-19-13-15(23(24,25)26)6-11-20(19)32-2/h3-13H,1-2H3,(H,27,30)(H2,28,29,31).
What are the key properties of 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide?
3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide has a molecular weight of 459.42 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylbenzamide is sourced from PubChem (CID 10310634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).