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

C21H17ClF3N5O4 — CID 25165138

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyrimidine-2-carboxamide
SMILESCCONC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C21H17ClF3N5O4/c1-2-33-30-19(31)18-26-10-9-17(29-18)34-14-6-3-12(4-7-14)27-20(32)28-13-5-8-16(22)15(11-13)21(23,24)25/h3-11H,2H2,1H3,(H,30,31)(H2,27,28,32)
InChIKeyQJWOISLTYKXXAS-UHFFFAOYSA-N
MW495.85 g/mol
LogP5.27
Rot. Bonds7

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

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyrimidine-2-carboxamide (PubChem CID 25165138) has the molecular formula C21H17ClF3N5O4 and a molecular weight of 495.85 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyrimidine-2-carboxamide
PubChem CID25165138
Molecular FormulaC21H17ClF3N5O4
Molecular Weight495.85 g/mol
Exact Mass495.09
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyrimidine-2-carboxamide
SMILESCCONC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C21H17ClF3N5O4/c1-2-33-30-19(31)18-26-10-9-17(29-18)34-14-6-3-12(4-7-14)27-20(32)28-13-5-8-16(22)15(11-13)21(23,24)25/h3-11H,2H2,1H3,(H,30,31)(H2,27,28,32)
InChIKeyQJWOISLTYKXXAS-UHFFFAOYSA-N
XLogP5.27
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.85
LogP ≤ 55.27
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-ethoxypyrimidine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyrimidine-2-carboxamide (CID 25165138) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyrimidine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyrimidine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyrimidine-2-carboxamide is CCONC(=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-ethoxypyrimidine-2-carboxamide?
The InChIKey is QJWOISLTYKXXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O4/c1-2-33-30-19(31)18-26-10-9-17(29-18)34-14-6-3-12(4-7-14)27-20(32)28-13-5-8-16(22)15(11-13)21(23,24)25/h3-11H,2H2,1H3,(H,30,31)(H2,27,28,32).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyrimidine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyrimidine-2-carboxamide has a molecular weight of 495.85 g/mol, XLogP of 5.27, 7 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-ethoxypyrimidine-2-carboxamide is sourced from PubChem (CID 25165138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).