5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole

C25H17F6N5O3S — CID 87197568

IUPAC5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole
SMILESC=C(C)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIInChI=1S/C25H17F6N5O3S/c1-13(2)23-34-22(35-39-23)17-4-3-5-18-20(17)36(12-14-6-11-19(25(29,30)31)33-21(14)32-18)40(37,38)16-9-7-15(8-10-16)24(26,27)28/h3-11H,1,12H2,2H3,(H,32,33)
InChIKeyQIONBBUUENTRDW-UHFFFAOYSA-N
MW581.50 g/mol
LogP6.65
Rot. Bonds4

About 5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole

5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole (PubChem CID 87197568) has the molecular formula C25H17F6N5O3S and a molecular weight of 581.50 g/mol. Its IUPAC name is 5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole
PubChem CID87197568
Molecular FormulaC25H17F6N5O3S
Molecular Weight581.50 g/mol
Exact Mass581.10
IUPAC Name5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole
SMILESC=C(C)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIInChI=1S/C25H17F6N5O3S/c1-13(2)23-34-22(35-39-23)17-4-3-5-18-20(17)36(12-14-6-11-19(25(29,30)31)33-21(14)32-18)40(37,38)16-9-7-15(8-10-16)24(26,27)28/h3-11H,1,12H2,2H3,(H,32,33)
InChIKeyQIONBBUUENTRDW-UHFFFAOYSA-N
XLogP6.65
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole (CID 87197568) is 5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole is C=C(C)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1.
What is the InChIKey of 5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole?
The InChIKey is QIONBBUUENTRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N5O3S/c1-13(2)23-34-22(35-39-23)17-4-3-5-18-20(17)36(12-14-6-11-19(25(29,30)31)33-21(14)32-18)40(37,38)16-9-7-15(8-10-16)24(26,27)28/h3-11H,1,12H2,2H3,(H,32,33).
What are the key properties of 5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole?
5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole has a molecular weight of 581.50 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-1-en-2-yl-3-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]sulfonyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 87197568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).