4-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-pyridine-2-carboxylic acid ethylamide

C23H21F3N4O4 — CID 10238782

IUPACN-ethyl-4-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
SMILESCCNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=C(C=CC(=C3)C(F)(F)F)OC
InChIInChI=1S/C23H21F3N4O4/c1-3-27-21(31)19-13-17(10-11-28-19)34-16-7-5-15(6-8-16)29-22(32)30-18-12-14(23(24,25)26)4-9-20(18)33-2/h4-13H,3H2,1-2H3,(H,27,31)(H2,29,30,32)
InChIKeyOBRXWZRFHKQFNQ-UHFFFAOYSA-N
MW474.40 g/mol
LogP3.80
Rot. Bonds7

About 4-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-pyridine-2-carboxylic acid ethylamide

4-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-pyridine-2-carboxylic acid ethylamide (PubChem CID 10238782) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.40 g/mol. Its IUPAC name is N-ethyl-4-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-pyridine-2-carboxylic acid ethylamide
PubChem CID10238782
Molecular FormulaC23H21F3N4O4
Molecular Weight474.40 g/mol
Exact Mass474.15
IUPAC NameN-ethyl-4-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
SMILESCCNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=C(C=CC(=C3)C(F)(F)F)OC
InChIInChI=1S/C23H21F3N4O4/c1-3-27-21(31)19-13-17(10-11-28-19)34-16-7-5-15(6-8-16)29-22(32)30-18-12-14(23(24,25)26)4-9-20(18)33-2/h4-13H,3H2,1-2H3,(H,27,31)(H2,29,30,32)
InChIKeyOBRXWZRFHKQFNQ-UHFFFAOYSA-N
XLogP3.80
TPSA102.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity673

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-pyridine-2-carboxylic acid ethylamide?
The IUPAC name of 4-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-pyridine-2-carboxylic acid ethylamide (CID 10238782) is N-ethyl-4-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for 4-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-pyridine-2-carboxylic acid ethylamide?
The canonical SMILES for 4-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-pyridine-2-carboxylic acid ethylamide is CCNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=C(C=CC(=C3)C(F)(F)F)OC.
What is the InChIKey of 4-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-pyridine-2-carboxylic acid ethylamide?
The InChIKey is OBRXWZRFHKQFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-3-27-21(31)19-13-17(10-11-28-19)34-16-7-5-15(6-8-16)29-22(32)30-18-12-14(23(24,25)26)4-9-20(18)33-2/h4-13H,3H2,1-2H3,(H,27,31)(H2,29,30,32).
What are the key properties of 4-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-pyridine-2-carboxylic acid ethylamide?
4-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-pyridine-2-carboxylic acid ethylamide has a molecular weight of 474.40 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-pyridine-2-carboxylic acid ethylamide is sourced from PubChem (CID 10238782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).