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

C24H23ClF3N5O4 — CID 11533928

IUPAC4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNCCOc1c(Cl)ccc(NC(=O)Nc2cccc(Oc3ccnc(C(=O)NC)c3)c2)c1C(F)(F)F
InChIInChI=1S/C24H23ClF3N5O4/c1-29-10-11-36-21-17(25)6-7-18(20(21)24(26,27)28)33-23(35)32-14-4-3-5-15(12-14)37-16-8-9-31-19(13-16)22(34)30-2/h3-9,12-13,29H,10-11H2,1-2H3,(H,30,34)(H2,32,33,35)
InChIKeySELLBSMUEZXCAU-UHFFFAOYSA-N
MW537.93 g/mol
LogP5.15
Rot. Bonds9

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

4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 11533928) has the molecular formula C24H23ClF3N5O4 and a molecular weight of 537.93 g/mol. Its IUPAC name is 4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID11533928
Molecular FormulaC24H23ClF3N5O4
Molecular Weight537.93 g/mol
Exact Mass537.14
IUPAC Name4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNCCOc1c(Cl)ccc(NC(=O)Nc2cccc(Oc3ccnc(C(=O)NC)c3)c2)c1C(F)(F)F
InChIInChI=1S/C24H23ClF3N5O4/c1-29-10-11-36-21-17(25)6-7-18(20(21)24(26,27)28)33-23(35)32-14-4-3-5-15(12-14)37-16-8-9-31-19(13-16)22(34)30-2/h3-9,12-13,29H,10-11H2,1-2H3,(H,30,34)(H2,32,33,35)
InChIKeySELLBSMUEZXCAU-UHFFFAOYSA-N
XLogP5.15
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.93
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 216239
CID 216239
CID 11167602
CID 11167602
CID 10151557
CID 10151557
CID 60150671
CID 60150671
CID 60196737
CID 60196737
CID 60196844
CID 60196844
CID 71682347
CID 71682347
CID 9869078
CID 9869078
CID 10128380
CID 10128380
CID 10128955
CID 10128955
CID 10152022
CID 10152022
CID 10195599
CID 10195599

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 11533928) is 4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNCCOc1c(Cl)ccc(NC(=O)Nc2cccc(Oc3ccnc(C(=O)NC)c3)c2)c1C(F)(F)F.
What is the InChIKey of 4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is SELLBSMUEZXCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O4/c1-29-10-11-36-21-17(25)6-7-18(20(21)24(26,27)28)33-23(35)32-14-4-3-5-15(12-14)37-16-8-9-31-19(13-16)22(34)30-2/h3-9,12-13,29H,10-11H2,1-2H3,(H,30,34)(H2,32,33,35).
What are the key properties of 4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 537.93 g/mol, XLogP of 5.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-chloro-3-[2-(methylamino)ethoxy]-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11533928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).