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

C27H18F3N7O2 — CID 134461386

IUPAC5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(-n3ccc(C(F)(F)F)n3)cc2)o1
InChIInChI=1S/C27H18F3N7O2/c28-27(29,30)21-14-15-37(36-21)18-12-10-17(11-13-18)25-34-35-26(39-25)33-23-24(38)31-20-9-5-4-8-19(20)22(32-23)16-6-2-1-3-7-16/h1-15,23H,(H,31,38)(H,33,35)
InChIKeyQTVPALHUKUOUTM-UHFFFAOYSA-N
MW529.48 g/mol
LogP5.17
Rot. Bonds5

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

5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461386) has the molecular formula C27H18F3N7O2 and a molecular weight of 529.48 g/mol. Its IUPAC name is 5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461386
Molecular FormulaC27H18F3N7O2
Molecular Weight529.48 g/mol
Exact Mass529.15
IUPAC Name5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(-n3ccc(C(F)(F)F)n3)cc2)o1
InChIInChI=1S/C27H18F3N7O2/c28-27(29,30)21-14-15-37(36-21)18-12-10-17(11-13-18)25-34-35-26(39-25)33-23-24(38)31-20-9-5-4-8-19(20)22(32-23)16-6-2-1-3-7-16/h1-15,23H,(H,31,38)(H,33,35)
InChIKeyQTVPALHUKUOUTM-UHFFFAOYSA-N
XLogP5.17
TPSA110.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

US11390631, Example 53
CID 134461159
US11390631, Example 216
CID 134461314
US11390631, Example 25
CID 134461130
US11390631, Example 413
CID 134461589
US10398706, Example 3
CID 135214369
US11390631, Example 231
CID 134461157
US11390631, Example 129
CID 134461235
US11390631, Example 184
CID 134461340
US11390631, Example 36
CID 134461419
US11390631, Example 217
CID 134461536
US11390631, Example 273
CID 134461545
5-[2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]phenyl]-N-prop-2-enyl-1,3,4-oxadiazol-2-amine
CID 155541303

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]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-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461386) is 5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]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-[3-(trifluoromethyl)pyrazol-1-yl]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-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(-n3ccc(C(F)(F)F)n3)cc2)o1.
What is the InChIKey of 5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is QTVPALHUKUOUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N7O2/c28-27(29,30)21-14-15-37(36-21)18-12-10-17(11-13-18)25-34-35-26(39-25)33-23-24(38)31-20-9-5-4-8-19(20)22(32-23)16-6-2-1-3-7-16/h1-15,23H,(H,31,38)(H,33,35).
What are the key properties of 5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 529.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[[5-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).