[4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium

C23H21F3N3O5+ — CID 145268886

IUPAC[4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium
SMILESCOc1ccc(OC(F)(F)F)cc1NC(=O)NCc1ccccc1Oc1ccc(C([NH3+])=O)cc1
InChIInChI=1S/C23H20F3N3O5/c1-32-20-11-10-17(34-23(24,25)26)12-18(20)29-22(31)28-13-15-4-2-3-5-19(15)33-16-8-6-14(7-9-16)21(27)30/h2-12H,13H2,1H3,(H2,27,30)(H2,28,29,31)/p+1
InChIKeyIDBWRVOZQMMPAP-UHFFFAOYSA-O
MW476.43 g/mol
LogP4.09
Rot. Bonds8

About [4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium

[4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium (PubChem CID 145268886) has the molecular formula C23H21F3N3O5+ and a molecular weight of 476.43 g/mol. Its IUPAC name is [4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium.

Molecular Properties

Compound Name[4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium
PubChem CID145268886
Molecular FormulaC23H21F3N3O5+
Molecular Weight476.43 g/mol
Exact Mass476.14
IUPAC Name[4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium
SMILESCOc1ccc(OC(F)(F)F)cc1NC(=O)NCc1ccccc1Oc1ccc(C([NH3+])=O)cc1
InChIInChI=1S/C23H20F3N3O5/c1-32-20-11-10-17(34-23(24,25)26)12-18(20)29-22(31)28-13-15-4-2-3-5-19(15)33-16-8-6-14(7-9-16)21(27)30/h2-12H,13H2,1H3,(H2,27,30)(H2,28,29,31)/p+1
InChIKeyIDBWRVOZQMMPAP-UHFFFAOYSA-O
XLogP4.09
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium with MolForge

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Related Compounds

4-[2-[[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]benzamide
CID 126669544
4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669737
3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid
CID 126669353
1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea
CID 147615367
1-[2-methoxy-5-(trifluoromethoxymethyl)phenyl]-3-[[2-(4-methylphenoxy)phenyl]methyl]urea
CID 135215449
1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]urea
CID 126669515
N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669725
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
1-[(2,3-dimethoxyphenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55816924
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 4995803
1-[(2-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 970798
1-[(5-fluoro-2-methylphenyl)methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3594769

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium?
The IUPAC name of [4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium (CID 145268886) is [4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium.
What is the SMILES notation for [4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium?
The canonical SMILES for [4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium is COc1ccc(OC(F)(F)F)cc1NC(=O)NCc1ccccc1Oc1ccc(C([NH3+])=O)cc1.
What is the InChIKey of [4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium?
The InChIKey is IDBWRVOZQMMPAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20F3N3O5/c1-32-20-11-10-17(34-23(24,25)26)12-18(20)29-22(31)28-13-15-4-2-3-5-19(15)33-16-8-6-14(7-9-16)21(27)30/h2-12H,13H2,1H3,(H2,27,30)(H2,28,29,31)/p+1.
What are the key properties of [4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium?
[4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium has a molecular weight of 476.43 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]benzoyl]azanium is sourced from PubChem (CID 145268886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).