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

C25H20F3N7O2 — CID 134461630

IUPAC(3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCN(C)c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C25H20F3N7O2/c1-35(2)18-12-15(25(26,27)28)13-29-20(18)23-33-34-24(37-23)32-21-22(36)30-17-11-7-6-10-16(17)19(31-21)14-8-4-3-5-9-14/h3-13,21H,1-2H3,(H,30,36)(H,32,34)/t21-/m1/s1
InChIKeyRYYQHIPIKXIOCI-OAQYLSRUSA-N
MW507.48 g/mol
LogP4.44
Rot. Bonds5

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

(3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461630) has the molecular formula C25H20F3N7O2 and a molecular weight of 507.48 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461630
Molecular FormulaC25H20F3N7O2
Molecular Weight507.48 g/mol
Exact Mass507.16
IUPAC Name(3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCN(C)c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C25H20F3N7O2/c1-35(2)18-12-15(25(26,27)28)13-29-20(18)23-33-34-24(37-23)32-21-22(36)30-17-11-7-6-10-16(17)19(31-21)14-8-4-3-5-9-14/h3-13,21H,1-2H3,(H,30,36)(H,32,34)/t21-/m1/s1
InChIKeyRYYQHIPIKXIOCI-OAQYLSRUSA-N
XLogP4.44
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461630) is (3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CN(C)c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.
What is the InChIKey of (3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is RYYQHIPIKXIOCI-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20F3N7O2/c1-35(2)18-12-15(25(26,27)28)13-29-20(18)23-33-34-24(37-23)32-21-22(36)30-17-11-7-6-10-16(17)19(31-21)14-8-4-3-5-9-14/h3-13,21H,1-2H3,(H,30,36)(H,32,34)/t21-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 507.48 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-(dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).