(3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine

C23H14ClF3N2 — CID 56926758

IUPAC(3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine
SMILESFC(F)(F)c1ccc(/C=C2\N=Cc3ccccc3N=C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H14ClF3N2/c24-19-11-7-16(8-12-19)22-21(28-14-17-3-1-2-4-20(17)29-22)13-15-5-9-18(10-6-15)23(25,26)27/h1-14H/b21-13-
InChIKeySUCAVTMWLIEQBU-BKUYFWCQSA-N
MW410.83 g/mol
LogP6.95
Rot. Bonds2

About (3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine

(3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine (PubChem CID 56926758) has the molecular formula C23H14ClF3N2 and a molecular weight of 410.83 g/mol. Its IUPAC name is (3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine.

Molecular Properties

Compound Name(3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine
PubChem CID56926758
Molecular FormulaC23H14ClF3N2
Molecular Weight410.83 g/mol
Exact Mass410.08
IUPAC Name(3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine
SMILESFC(F)(F)c1ccc(/C=C2\N=Cc3ccccc3N=C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H14ClF3N2/c24-19-11-7-16(8-12-19)22-21(28-14-17-3-1-2-4-20(17)29-22)13-15-5-9-18(10-6-15)23(25,26)27/h1-14H/b21-13-
InChIKeySUCAVTMWLIEQBU-BKUYFWCQSA-N
XLogP6.95
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.83
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine?
The IUPAC name of (3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine (CID 56926758) is (3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine.
What is the SMILES notation for (3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine?
The canonical SMILES for (3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine is FC(F)(F)c1ccc(/C=C2\N=Cc3ccccc3N=C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine?
The InChIKey is SUCAVTMWLIEQBU-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H14ClF3N2/c24-19-11-7-16(8-12-19)22-21(28-14-17-3-1-2-4-20(17)29-22)13-15-5-9-18(10-6-15)23(25,26)27/h1-14H/b21-13-.
What are the key properties of (3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine?
(3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine has a molecular weight of 410.83 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzodiazepine is sourced from PubChem (CID 56926758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).