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

C28H23F3N6O2 — CID 164996760

IUPAC(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC[C@H]1C[C@@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C28H23F3N6O2/c1-2-15-12-19(15)20-13-17(28(29,30)31)14-32-23(20)26-36-37-27(39-26)35-24-25(38)33-21-11-7-6-10-18(21)22(34-24)16-8-4-3-5-9-16/h3-11,13-15,19,24H,2,12H2,1H3,(H,33,38)(H,35,37)/t15-,19-,24-/m0/s1
InChIKeyGVAPTBVOWRIUIS-KFSOKAEPSA-N
MW532.53 g/mol
LogP5.89
Rot. Bonds6

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

(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 164996760) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID164996760
Molecular FormulaC28H23F3N6O2
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC Name(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC[C@H]1C[C@@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C28H23F3N6O2/c1-2-15-12-19(15)20-13-17(28(29,30)31)14-32-23(20)26-36-37-27(39-26)35-24-25(38)33-21-11-7-6-10-18(21)22(34-24)16-8-4-3-5-9-16/h3-11,13-15,19,24H,2,12H2,1H3,(H,33,38)(H,35,37)/t15-,19-,24-/m0/s1
InChIKeyGVAPTBVOWRIUIS-KFSOKAEPSA-N
XLogP5.89
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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 (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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 (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 164996760) is (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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 (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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 (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CC[C@H]1C[C@@H]1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.
What is the InChIKey of (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is GVAPTBVOWRIUIS-KFSOKAEPSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c1-2-15-12-19(15)20-13-17(28(29,30)31)14-32-23(20)26-36-37-27(39-26)35-24-25(38)33-21-11-7-6-10-18(21)22(34-24)16-8-4-3-5-9-16/h3-11,13-15,19,24H,2,12H2,1H3,(H,33,38)(H,35,37)/t15-,19-,24-/m0/s1.
What are the key properties of (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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 532.53 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[3-[(1S,2S)-2-ethylcyclopropyl]-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 164996760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).