5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one

C24H16F3N5O3 — CID 134461398

IUPAC5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C24H16F3N5O3/c25-24(26,27)35-16-12-10-15(11-13-16)22-31-32-23(34-22)30-20-21(33)28-18-9-5-4-8-17(18)19(29-20)14-6-2-1-3-7-14/h1-13,20H,(H,28,33)(H,30,32)
InChIKeyLKGDMQDAZCHSHE-UHFFFAOYSA-N
MW479.42 g/mol
LogP4.86
Rot. Bonds5

About 5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one

5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461398) has the molecular formula C24H16F3N5O3 and a molecular weight of 479.42 g/mol. Its IUPAC name is 5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461398
Molecular FormulaC24H16F3N5O3
Molecular Weight479.42 g/mol
Exact Mass479.12
IUPAC Name5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(OC(F)(F)F)cc2)o1
InChIInChI=1S/C24H16F3N5O3/c25-24(26,27)35-16-12-10-15(11-13-16)22-31-32-23(34-22)30-20-21(33)28-18-9-5-4-8-17(18)19(29-20)14-6-2-1-3-7-14/h1-13,20H,(H,28,33)(H,30,32)
InChIKeyLKGDMQDAZCHSHE-UHFFFAOYSA-N
XLogP4.86
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461398) is 5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(OC(F)(F)F)cc2)o1.
What is the InChIKey of 5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is LKGDMQDAZCHSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O3/c25-24(26,27)35-16-12-10-15(11-13-16)22-31-32-23(34-22)30-20-21(33)28-18-9-5-4-8-17(18)19(29-20)14-6-2-1-3-7-14/h1-13,20H,(H,28,33)(H,30,32).
What are the key properties of 5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 479.42 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).