4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one

C21H17F3N4O — CID 71203058

IUPAC4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one
SMILESO=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2NCCN1Cc1ncccn1
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(29)28(11-10-25-18)13-19-26-8-1-9-27-19/h1-9,12,25H,10-11,13H2
InChIKeyXJLLRWNKTWAQQN-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.23
Rot. Bonds3

About 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one

4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one (PubChem CID 71203058) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one
PubChem CID71203058
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one
SMILESO=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2NCCN1Cc1ncccn1
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(29)28(11-10-25-18)13-19-26-8-1-9-27-19/h1-9,12,25H,10-11,13H2
InChIKeyXJLLRWNKTWAQQN-UHFFFAOYSA-N
XLogP4.23
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one (CID 71203058) is 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The canonical SMILES for 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one is O=C1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2NCCN1Cc1ncccn1.
What is the InChIKey of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
The InChIKey is XJLLRWNKTWAQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c22-21(23,24)16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(29)28(11-10-25-18)13-19-26-8-1-9-27-19/h1-9,12,25H,10-11,13H2.
What are the key properties of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one?
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one has a molecular weight of 398.39 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 71203058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).