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

C24H16F3N5O2 — CID 134461137

IUPAC5-phenyl-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C24H16F3N5O2/c25-24(26,27)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)
InChIKeyPUBQHQZFRAGUAS-UHFFFAOYSA-N
MW463.42 g/mol
LogP4.98
Rot. Bonds4

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

5-phenyl-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461137) has the molecular formula C24H16F3N5O2 and a molecular weight of 463.42 g/mol. Its IUPAC name is 5-phenyl-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-phenyl-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461137
Molecular FormulaC24H16F3N5O2
Molecular Weight463.42 g/mol
Exact Mass463.13
IUPAC Name5-phenyl-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIInChI=1S/C24H16F3N5O2/c25-24(26,27)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)
InChIKeyPUBQHQZFRAGUAS-UHFFFAOYSA-N
XLogP4.98
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[[5-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461137) is 5-phenyl-3-[[5-[4-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1.
What is the InChIKey of 5-phenyl-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is PUBQHQZFRAGUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O2/c25-24(26,27)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-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
5-phenyl-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 463.42 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).