3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide

C23H18F3N3O4 — CID 126228131

IUPAC3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2cccc(C(=O)NNC(=O)c3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C23H18F3N3O4/c1-33-19-10-4-7-16(13-19)20(30)27-18-9-3-6-15(12-18)22(32)29-28-21(31)14-5-2-8-17(11-14)23(24,25)26/h2-13H,1H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyBRMGWWMIOKNAOT-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.04
Rot. Bonds5

About 3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide

3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide (PubChem CID 126228131) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is 3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide
PubChem CID126228131
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Name3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2cccc(C(=O)NNC(=O)c3cccc(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C23H18F3N3O4/c1-33-19-10-4-7-16(13-19)20(30)27-18-9-3-6-15(12-18)22(32)29-28-21(31)14-5-2-8-17(11-14)23(24,25)26/h2-13H,1H3,(H,27,30)(H,28,31)(H,29,32)
InChIKeyBRMGWWMIOKNAOT-UHFFFAOYSA-N
XLogP4.04
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126224742
5-methoxy-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 69054016
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
3-methoxy-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]benzamide
CID 18903236
N-(3-amino-5-methoxyphenyl)-3-(trifluoromethyl)benzamide
CID 69057355
3-[[3-(2-methylpropoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167969
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
N-(2,5-dimethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 531811
3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 43878187
N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126231349
1-N-(3-acetylphenyl)-3-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057624
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide?
The IUPAC name of 3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide (CID 126228131) is 3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide is COc1cccc(C(=O)Nc2cccc(C(=O)NNC(=O)c3cccc(C(F)(F)F)c3)c2)c1.
What is the InChIKey of 3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide?
The InChIKey is BRMGWWMIOKNAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c1-33-19-10-4-7-16(13-19)20(30)27-18-9-3-6-15(12-18)22(32)29-28-21(31)14-5-2-8-17(11-14)23(24,25)26/h2-13H,1H3,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of 3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide?
3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide has a molecular weight of 457.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 126228131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).