4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide

C23H22ClF3N6O4 — CID 25165738

IUPAC4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide
SMILESCN(C)CCONC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C23H22ClF3N6O4/c1-33(2)11-12-36-32-21(34)20-28-10-9-19(31-20)37-16-6-3-14(4-7-16)29-22(35)30-15-5-8-18(24)17(13-15)23(25,26)27/h3-10,13H,11-12H2,1-2H3,(H,32,34)(H2,29,30,35)
InChIKeyFNTCBPXHOHVGSI-UHFFFAOYSA-N
MW538.91 g/mol
LogP4.81
Rot. Bonds9

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

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide (PubChem CID 25165738) has the molecular formula C23H22ClF3N6O4 and a molecular weight of 538.91 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide
PubChem CID25165738
Molecular FormulaC23H22ClF3N6O4
Molecular Weight538.91 g/mol
Exact Mass538.13
IUPAC Name4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide
SMILESCN(C)CCONC(=O)c1nccc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C23H22ClF3N6O4/c1-33(2)11-12-36-32-21(34)20-28-10-9-19(31-20)37-16-6-3-14(4-7-16)29-22(35)30-15-5-8-18(24)17(13-15)23(25,26)27/h3-10,13H,11-12H2,1-2H3,(H,32,34)(H2,29,30,35)
InChIKeyFNTCBPXHOHVGSI-UHFFFAOYSA-N
XLogP4.81
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.91
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide?
The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide (CID 25165738) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide is CN(C)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-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide?
The InChIKey is FNTCBPXHOHVGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O4/c1-33(2)11-12-36-32-21(34)20-28-10-9-19(31-20)37-16-6-3-14(4-7-16)29-22(35)30-15-5-8-18(24)17(13-15)23(25,26)27/h3-10,13H,11-12H2,1-2H3,(H,32,34)(H2,29,30,35).
What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide?
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide has a molecular weight of 538.91 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(dimethylamino)ethoxy]pyrimidine-2-carboxamide is sourced from PubChem (CID 25165738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).