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

C56H46F6N12O6 — CID 164971019

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

(3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 164971019) has the molecular formula C56H46F6N12O6 and a molecular weight of 1097.05 g/mol. Its IUPAC name is (3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 164971019
• Molecular Formula: C56H46F6N12O6
• Molecular Weight: 1097.05 g/mol
• Exact Mass: 1096.36
• IUPAC Name: (3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1ncc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1.O=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1Nc1ncc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1
• InChI: InChI=1S/2C28H23F3N6O3/c2*29-28(30,31)18-14-21(37-10-12-39-13-11-37)24(32-15-18)22-16-33-27(40-22)36-25-26(38)34-20-9-5-4-8-19(20)23(35-25)17-6-2-1-3-7-17/h2*1-9,14-16,25H,10-13H2,(H,33,36)(H,34,38)/t2*25-/m10/s1
• InChIKey: DCTTZBUFYLSFRE-XMVNQWBZSA-N
• XLogP: 9.64
• TPSA: 209.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.05
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of (3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 164971019) is (3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for (3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1ncc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1.O=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1Nc1ncc(-c2ncc(C(F)(F)F)cc2N2CCOCC2)o1.

What is the InChIKey of (3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is DCTTZBUFYLSFRE-XMVNQWBZSA-N. The full InChI is InChI=1S/2C28H23F3N6O3/c2*29-28(30,31)18-14-21(37-10-12-39-13-11-37)24(32-15-18)22-16-33-27(40-22)36-25-26(38)34-20-9-5-4-8-19(20)23(35-25)17-6-2-1-3-7-17/h2*1-9,14-16,25H,10-13H2,(H,33,36)(H,34,38)/t2*25-/m10/s1.

What are the key properties of (3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

(3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 1097.05 g/mol, XLogP of 9.64, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one;(3R)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)-2-pyridinyl]-1,3-oxazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 164971019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).