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

C27H24F3N7O3 — CID 134461572

IUPAC(3S)-3-[[5-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC(C)(O)CNc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C27H24F3N7O3/c1-26(2,39)14-32-19-12-16(27(28,29)30)13-31-21(19)24-36-37-25(40-24)35-22-23(38)33-18-11-7-6-10-17(18)20(34-22)15-8-4-3-5-9-15/h3-13,22,32,39H,14H2,1-2H3,(H,33,38)(H,35,37)/t22-/m1/s1
InChIKeyAOMROIGHOJITHP-JOCHJYFZSA-N
MW551.53 g/mol
LogP4.56
Rot. Bonds7

About (3S)-3-[[5-[3-[(2-hydroxy-2-methylpropyl)amino]-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-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461572) has the molecular formula C27H24F3N7O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is (3S)-3-[[5-[3-[(2-hydroxy-2-methylpropyl)amino]-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-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461572
Molecular FormulaC27H24F3N7O3
Molecular Weight551.53 g/mol
Exact Mass551.19
IUPAC Name(3S)-3-[[5-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCC(C)(O)CNc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C27H24F3N7O3/c1-26(2,39)14-32-19-12-16(27(28,29)30)13-31-21(19)24-36-37-25(40-24)35-22-23(38)33-18-11-7-6-10-17(18)20(34-22)15-8-4-3-5-9-15/h3-13,22,32,39H,14H2,1-2H3,(H,33,38)(H,35,37)/t22-/m1/s1
InChIKeyAOMROIGHOJITHP-JOCHJYFZSA-N
XLogP4.56
TPSA137.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[5-[3-[(2-hydroxy-2-methylpropyl)amino]-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-[(2-hydroxy-2-methylpropyl)amino]-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-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461572) is (3S)-3-[[5-[3-[(2-hydroxy-2-methylpropyl)amino]-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-[(2-hydroxy-2-methylpropyl)amino]-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-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CC(C)(O)CNc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.
What is the InChIKey of (3S)-3-[[5-[3-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is AOMROIGHOJITHP-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H24F3N7O3/c1-26(2,39)14-32-19-12-16(27(28,29)30)13-31-21(19)24-36-37-25(40-24)35-22-23(38)33-18-11-7-6-10-17(18)20(34-22)15-8-4-3-5-9-15/h3-13,22,32,39H,14H2,1-2H3,(H,33,38)(H,35,37)/t22-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-[(2-hydroxy-2-methylpropyl)amino]-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-[(2-hydroxy-2-methylpropyl)amino]-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 551.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-[(2-hydroxy-2-methylpropyl)amino]-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 134461572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).