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

C28H23F3N6O3 — CID 134461689

IUPAC(3S)-3-[[5-[3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOC[C@H]1CC1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C28H23F3N6O3/c1-39-14-16-11-19(16)20-12-17(28(29,30)31)13-32-23(20)26-36-37-27(40-26)35-24-25(38)33-21-10-6-5-9-18(21)22(34-24)15-7-3-2-4-8-15/h2-10,12-13,16,19,24H,11,14H2,1H3,(H,33,38)(H,35,37)/t16-,19?,24-/m1/s1
InChIKeyROJPLDQHXZUELI-IGXWBAIMSA-N
MW548.53 g/mol
LogP5.13
Rot. Bonds7

About (3S)-3-[[5-[3-[(2S)-2-(methoxymethyl)cyclopropyl]-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-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461689) has the molecular formula C28H23F3N6O3 and a molecular weight of 548.53 g/mol. Its IUPAC name is (3S)-3-[[5-[3-[(2S)-2-(methoxymethyl)cyclopropyl]-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-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461689
Molecular FormulaC28H23F3N6O3
Molecular Weight548.53 g/mol
Exact Mass548.18
IUPAC Name(3S)-3-[[5-[3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOC[C@H]1CC1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C28H23F3N6O3/c1-39-14-16-11-19(16)20-12-17(28(29,30)31)13-32-23(20)26-36-37-27(40-26)35-24-25(38)33-21-10-6-5-9-18(21)22(34-24)15-7-3-2-4-8-15/h2-10,12-13,16,19,24H,11,14H2,1H3,(H,33,38)(H,35,37)/t16-,19?,24-/m1/s1
InChIKeyROJPLDQHXZUELI-IGXWBAIMSA-N
XLogP5.13
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-[(2S)-2-(methoxymethyl)cyclopropyl]-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-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461689) is (3S)-3-[[5-[3-[(2S)-2-(methoxymethyl)cyclopropyl]-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-[(2S)-2-(methoxymethyl)cyclopropyl]-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-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is COC[C@H]1CC1c1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.
What is the InChIKey of (3S)-3-[[5-[3-[(2S)-2-(methoxymethyl)cyclopropyl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is ROJPLDQHXZUELI-IGXWBAIMSA-N. The full InChI is InChI=1S/C28H23F3N6O3/c1-39-14-16-11-19(16)20-12-17(28(29,30)31)13-32-23(20)26-36-37-27(40-26)35-24-25(38)33-21-10-6-5-9-18(21)22(34-24)15-7-3-2-4-8-15/h2-10,12-13,16,19,24H,11,14H2,1H3,(H,33,38)(H,35,37)/t16-,19?,24-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-[(2S)-2-(methoxymethyl)cyclopropyl]-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-[(2S)-2-(methoxymethyl)cyclopropyl]-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 548.53 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-[(2S)-2-(methoxymethyl)cyclopropyl]-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 134461689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).