1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one

C21H17ClF3N3O — CID 174555236

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one
SMILES[H]/N=C(/C(=O)c1cc(C(F)(F)F)ccc1Cl)C(CC)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C21H17ClF3N3O/c1-2-14(20-27-11-17(28-20)12-6-4-3-5-7-12)18(26)19(29)15-10-13(21(23,24)25)8-9-16(15)22/h3-11,14,26H,2H2,1H3,(H,27,28)/b26-18+
InChIKeyHOSCSFGRYNWECW-NLRVBDNBSA-N
MW419.83 g/mol
LogP6.15
Rot. Bonds6

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one

1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one (PubChem CID 174555236) has the molecular formula C21H17ClF3N3O and a molecular weight of 419.83 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one
PubChem CID174555236
Molecular FormulaC21H17ClF3N3O
Molecular Weight419.83 g/mol
Exact Mass419.10
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one
SMILES[H]/N=C(/C(=O)c1cc(C(F)(F)F)ccc1Cl)C(CC)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C21H17ClF3N3O/c1-2-14(20-27-11-17(28-20)12-6-4-3-5-7-12)18(26)19(29)15-10-13(21(23,24)25)8-9-16(15)22/h3-11,14,26H,2H2,1H3,(H,27,28)/b26-18+
InChIKeyHOSCSFGRYNWECW-NLRVBDNBSA-N
XLogP6.15
TPSA69.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.83
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one (CID 174555236) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one is [H]/N=C(/C(=O)c1cc(C(F)(F)F)ccc1Cl)C(CC)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one?
The InChIKey is HOSCSFGRYNWECW-NLRVBDNBSA-N. The full InChI is InChI=1S/C21H17ClF3N3O/c1-2-14(20-27-11-17(28-20)12-6-4-3-5-7-12)18(26)19(29)15-10-13(21(23,24)25)8-9-16(15)22/h3-11,14,26H,2H2,1H3,(H,27,28)/b26-18+.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one?
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one has a molecular weight of 419.83 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2-imino-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one is sourced from PubChem (CID 174555236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).