N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide

C30H21ClF3N3O2 — CID 91362442

IUPACN-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C30H21ClF3N3O2/c31-23-11-5-7-13-25(23)36-26(18-27(35)30(32,33)34)19-14-16-21(17-15-19)29(39)37-24-12-6-4-10-22(24)28(38)20-8-2-1-3-9-20/h1-17,35H,18H2,(H,37,39)/b35-27-,36-26+
InChIKeyRBVOGXGYADLLAM-HGBCBVIOSA-N
MW547.96 g/mol
LogP7.92
Rot. Bonds8

About N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide

N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide (PubChem CID 91362442) has the molecular formula C30H21ClF3N3O2 and a molecular weight of 547.96 g/mol. Its IUPAC name is N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide.

Molecular Properties

Compound NameN-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide
PubChem CID91362442
Molecular FormulaC30H21ClF3N3O2
Molecular Weight547.96 g/mol
Exact Mass547.13
IUPAC NameN-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C30H21ClF3N3O2/c31-23-11-5-7-13-25(23)36-26(18-27(35)30(32,33)34)19-14-16-21(17-15-19)29(39)37-24-12-6-4-10-22(24)28(38)20-8-2-1-3-9-20/h1-17,35H,18H2,(H,37,39)/b35-27-,36-26+
InChIKeyRBVOGXGYADLLAM-HGBCBVIOSA-N
XLogP7.92
TPSA82.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.96
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(2-hydroxyphenyl)benzamide
CID 90803549
4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-pyrimidin-2-ylbenzamide
CID 90795225
methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate
CID 91287966
4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
CID 91129130
[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 91155529
N-(2-benzoylphenyl)-4-iodobenzamide
CID 76851682
N-(2-benzoylphenyl)-2-chloro-4,5-difluorobenzamide
CID 992682
N-(2-benzoylphenyl)-2-(2-chlorophenyl)acetamide
CID 100633810
N-[2-(2-benzoylanilino)-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 166070237
2-benzamido-N-[(2-chlorophenyl)methyl]benzamide
CID 9400943
4-benzoyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 610570
N-(2-benzoylphenyl)-2-fluoroacetamide
CID 70589823

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide?
The IUPAC name of N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide (CID 91362442) is N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide.
What is the SMILES notation for N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide?
The canonical SMILES for N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide?
The InChIKey is RBVOGXGYADLLAM-HGBCBVIOSA-N. The full InChI is InChI=1S/C30H21ClF3N3O2/c31-23-11-5-7-13-25(23)36-26(18-27(35)30(32,33)34)19-14-16-21(17-15-19)29(39)37-24-12-6-4-10-22(24)28(38)20-8-2-1-3-9-20/h1-17,35H,18H2,(H,37,39)/b35-27-,36-26+.
What are the key properties of N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide?
N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide has a molecular weight of 547.96 g/mol, XLogP of 7.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoylphenyl)-4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzamide is sourced from PubChem (CID 91362442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).