3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide

C27H26ClF3N4O4 — CID 10196590

IUPAC3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(Nc1ccc(Oc2cccc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H26ClF3N4O4/c28-24-9-6-20(17-23(24)27(29,30)31)34-26(37)33-19-4-7-21(8-5-19)39-22-3-1-2-18(16-22)25(36)32-10-11-35-12-14-38-15-13-35/h1-9,16-17H,10-15H2,(H,32,36)(H2,33,34,37)
InChIKeyXNARKTIFJQTZEF-UHFFFAOYSA-N
MW562.98 g/mol
LogP5.86
Rot. Bonds8

About 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide

3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 10196590) has the molecular formula C27H26ClF3N4O4 and a molecular weight of 562.98 g/mol. Its IUPAC name is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID10196590
Molecular FormulaC27H26ClF3N4O4
Molecular Weight562.98 g/mol
Exact Mass562.16
IUPAC Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(Nc1ccc(Oc2cccc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H26ClF3N4O4/c28-24-9-6-20(17-23(24)27(29,30)31)34-26(37)33-19-4-7-21(8-5-19)39-22-3-1-2-18(16-22)25(36)32-10-11-35-12-14-38-15-13-35/h1-9,16-17H,10-15H2,(H,32,36)(H2,33,34,37)
InChIKeyXNARKTIFJQTZEF-UHFFFAOYSA-N
XLogP5.86
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(4-(4-Chlorophenyl)piperazin-1-yl)ethyl)-3-methoxybenzamide
CID 3626837
N-{4-[4-(4-Chloro-phenyl)-piperazin-1-yl]-butyl}-3-methoxy-benzamide
CID 10644771
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxy-N-methylbenzamide
CID 60196633
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]oxy-N-methylbenzamide
CID 71682349
2-Chloro-4,5-difluoro-N-[4-(2-morpholin-4-yl-2-oxo-ethoxy)-phenyl]-benzamide
CID 600466
N-(2-{[(4-chloroanilino)carbonyl]amino}ethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzenecarboxamide
CID 3739263
N-{5-[4-(4-Chloro-phenyl)-piperazin-1-yl]-pentyl}-3-methoxy-benzamide
CID 10811814
N-(2-morpholinoethyl)-4-(3-(4-(trifluoromethoxy)phenyl)ureido)benzamide
CID 10072550
3-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-oxomethyl]amino]phenoxy]-N-methylbenzamide
CID 10173949
3-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-N-methyl-benzamide
CID 10310634
3-{4-[3-(4-Chloro-3-trifluoromethyl-phenyl)-ureido]-phenoxy}-N-(4-morpholin-4-yl-phenyl)-benzamide
CID 10129238
3-{4-[3-(4-Chloro-3-trifluoromethyl-phenyl)-ureido]-phenoxy}-N-(2-phenylamino-ethyl)-benzamide
CID 10175138

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide (CID 10196590) is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide is O=C(Nc1ccc(Oc2cccc(C(=O)NCCN3CCOCC3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is XNARKTIFJQTZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O4/c28-24-9-6-20(17-23(24)27(29,30)31)34-26(37)33-19-4-7-21(8-5-19)39-22-3-1-2-18(16-22)25(36)32-10-11-35-12-14-38-15-13-35/h1-9,16-17H,10-15H2,(H,32,36)(H2,33,34,37).
What are the key properties of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide?
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 562.98 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 10196590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).