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

C26H21F3N8O3 — CID 134461308

IUPAC(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(C(F)(F)F)nc2N2CCOCC2)o1
InChIInChI=1S/C26H21F3N8O3/c27-26(28,29)24-30-14-17(21(34-24)37-10-12-39-13-11-37)23-35-36-25(40-23)33-20-22(38)31-18-9-5-4-8-16(18)19(32-20)15-6-2-1-3-7-15/h1-9,14,20H,10-13H2,(H,31,38)(H,33,36)/t20-/m1/s1
InChIKeyNTUGOTLEPOLBFI-HXUWFJFHSA-N
MW550.50 g/mol
LogP3.61
Rot. Bonds5

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

(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461308) has the molecular formula C26H21F3N8O3 and a molecular weight of 550.50 g/mol. Its IUPAC name is (3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461308
Molecular FormulaC26H21F3N8O3
Molecular Weight550.50 g/mol
Exact Mass550.17
IUPAC Name(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(C(F)(F)F)nc2N2CCOCC2)o1
InChIInChI=1S/C26H21F3N8O3/c27-26(28,29)24-30-14-17(21(34-24)37-10-12-39-13-11-37)23-35-36-25(40-23)33-20-22(38)31-18-9-5-4-8-16(18)19(32-20)15-6-2-1-3-7-15/h1-9,14,20H,10-13H2,(H,31,38)(H,33,36)/t20-/m1/s1
InChIKeyNTUGOTLEPOLBFI-HXUWFJFHSA-N
XLogP3.61
TPSA130.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-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-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461308) is (3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-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-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cnc(C(F)(F)F)nc2N2CCOCC2)o1.
What is the InChIKey of (3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is NTUGOTLEPOLBFI-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H21F3N8O3/c27-26(28,29)24-30-14-17(21(34-24)37-10-12-39-13-11-37)23-35-36-25(40-23)33-20-22(38)31-18-9-5-4-8-16(18)19(32-20)15-6-2-1-3-7-15/h1-9,14,20H,10-13H2,(H,31,38)(H,33,36)/t20-/m1/s1.
What are the key properties of (3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 550.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[4-morpholin-4-yl-2-(trifluoromethyl)pyrimidin-5-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).