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

C31H26ClF3N4O4 — CID 10129238

IUPAC3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide
SMILESO=C(Nc1ccc(Oc2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C31H26ClF3N4O4/c32-28-13-8-23(19-27(28)31(33,34)35)38-30(41)37-22-6-11-25(12-7-22)43-26-3-1-2-20(18-26)29(40)36-21-4-9-24(10-5-21)39-14-16-42-17-15-39/h1-13,18-19H,14-17H2,(H,36,40)(H2,37,38,41)
InChIKeyWEVIKJNIMKHDHG-UHFFFAOYSA-N
MW611.02 g/mol
LogP7.88
Rot. Bonds7

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

3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide (PubChem CID 10129238) has the molecular formula C31H26ClF3N4O4 and a molecular weight of 611.02 g/mol. Its IUPAC name is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide
PubChem CID10129238
Molecular FormulaC31H26ClF3N4O4
Molecular Weight611.02 g/mol
Exact Mass610.16
IUPAC Name3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide
SMILESO=C(Nc1ccc(Oc2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C31H26ClF3N4O4/c32-28-13-8-23(19-27(28)31(33,34)35)38-30(41)37-22-6-11-25(12-7-22)43-26-3-1-2-20(18-26)29(40)36-21-4-9-24(10-5-21)39-14-16-42-17-15-39/h1-13,18-19H,14-17H2,(H,36,40)(H2,37,38,41)
InChIKeyWEVIKJNIMKHDHG-UHFFFAOYSA-N
XLogP7.88
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.02
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 2713360
3-methoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 795014
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(3-methylphenoxy)benzamide
CID 16650954
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methylphenoxy]benzoic acid
CID 56836646
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]urea
CID 122354983
1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674833
N-[4-(azepan-1-yl)phenyl]-3-phenoxybenzamide
CID 7582084
1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11510714
N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)formamide
CID 87178538
N-[4-[[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 60524314
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide?
The IUPAC name of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide (CID 10129238) is 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide.
What is the SMILES notation for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide?
The canonical SMILES for 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide is O=C(Nc1ccc(Oc2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)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-(4-morpholin-4-ylphenyl)benzamide?
The InChIKey is WEVIKJNIMKHDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N4O4/c32-28-13-8-23(19-27(28)31(33,34)35)38-30(41)37-22-6-11-25(12-7-22)43-26-3-1-2-20(18-26)29(40)36-21-4-9-24(10-5-21)39-14-16-42-17-15-39/h1-13,18-19H,14-17H2,(H,36,40)(H2,37,38,41).
What are the key properties of 3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide?
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide has a molecular weight of 611.02 g/mol, XLogP of 7.88, 7 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-(4-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 10129238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).