3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide

C22H16F3IN2O3 — CID 43878187

IUPAC3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1I
InChIInChI=1S/C22H16F3IN2O3/c1-31-19-9-8-14(11-18(19)26)21(30)27-16-6-2-4-13(10-16)20(29)28-17-7-3-5-15(12-17)22(23,24)25/h2-12H,1H3,(H,27,30)(H,28,29)
InChIKeyZCXAJIYVJPGROS-UHFFFAOYSA-N
MW540.28 g/mol
LogP5.82
Rot. Bonds5

About 3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide

3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide (PubChem CID 43878187) has the molecular formula C22H16F3IN2O3 and a molecular weight of 540.28 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
PubChem CID43878187
Molecular FormulaC22H16F3IN2O3
Molecular Weight540.28 g/mol
Exact Mass540.02
IUPAC Name3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1I
InChIInChI=1S/C22H16F3IN2O3/c1-31-19-9-8-14(11-18(19)26)21(30)27-16-6-2-4-13(10-16)20(29)28-17-7-3-5-15(12-17)22(23,24)25/h2-12H,1H3,(H,27,30)(H,28,29)
InChIKeyZCXAJIYVJPGROS-UHFFFAOYSA-N
XLogP5.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.28
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
3-iodo-4-methoxy-N-[3-[(3-methylphenyl)carbamoyl]phenyl]benzamide
CID 26164546
[2-methoxy-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 17362444
3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4858287
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate
CID 54422821
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
3-[[2-(2-methoxyanilino)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54817220
3-[(4-bromobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791205
3-methoxy-N-[3-[[[3-(trifluoromethyl)benzoyl]amino]carbamoyl]phenyl]benzamide
CID 126228131
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
The IUPAC name of 3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide (CID 43878187) is 3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide is COc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
The InChIKey is ZCXAJIYVJPGROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3IN2O3/c1-31-19-9-8-14(11-18(19)26)21(30)27-16-6-2-4-13(10-16)20(29)28-17-7-3-5-15(12-17)22(23,24)25/h2-12H,1H3,(H,27,30)(H,28,29).
What are the key properties of 3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide?
3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide has a molecular weight of 540.28 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 43878187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).