4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C21H14F3N3O — CID 11269030

IUPAC4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)16-4-5-17-19(11-16)27-20(28)12-18(26-17)15-3-1-2-14(10-15)13-6-8-25-9-7-13/h1-11H,12H2,(H,27,28)
InChIKeyJYTRCRINABXASK-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.23
Rot. Bonds2

About 4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 11269030) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID11269030
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)16-4-5-17-19(11-16)27-20(28)12-18(26-17)15-3-1-2-14(10-15)13-6-8-25-9-7-13/h1-11H,12H2,(H,27,28)
InChIKeyJYTRCRINABXASK-UHFFFAOYSA-N
XLogP5.23
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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US10251893, Cpd 50
CID 58447907
1-[3,5-Bis(trifluoromethyl)phenyl]-3-(4-pyridin-3-ylphenyl)urea
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CID 679747
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Frequently Asked Questions

What is the IUPAC name of 4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 11269030) is 4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-c3ccncc3)c2)=Nc2ccc(C(F)(F)F)cc2N1.
What is the InChIKey of 4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is JYTRCRINABXASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c22-21(23,24)16-4-5-17-19(11-16)27-20(28)12-18(26-17)15-3-1-2-14(10-15)13-6-8-25-9-7-13/h1-11H,12H2,(H,27,28).
What are the key properties of 4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 381.36 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyridin-4-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 11269030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).