(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde

C19H19F8N5O2 — CID 158988484

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde (PubChem CID 158988484) has the molecular formula C19H19F8N5O2 and a molecular weight of 501.38 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158988484
• Molecular Formula: C19H19F8N5O2
• Molecular Weight: 501.38 g/mol
• Exact Mass: 501.14
• IUPAC Name: (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde
• SMILES: N[C@@H](CC(=O)N1CCc2nnc(C(F)(F)F)n2CC1)Cc1cc(F)ccc1F.O=CC(F)(F)F
• InChI: InChI=1S/C17H18F5N5O.C2HF3O/c18-11-1-2-13(19)10(7-11)8-12(23)9-15(28)26-4-3-14-24-25-16(17(20,21)22)27(14)6-5-26;3-2(4,5)1-6/h1-2,7,12H,3-6,8-9,23H2;1H/t12-;/m1./s1
• InChIKey: JPWFVFBZAWQIKM-UTONKHPSSA-N
• XLogP: 2.67
• TPSA: 94.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde (CID 158988484) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde is N[C@@H](CC(=O)N1CCc2nnc(C(F)(F)F)n2CC1)Cc1cc(F)ccc1F.O=CC(F)(F)F.

What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde?

The InChIKey is JPWFVFBZAWQIKM-UTONKHPSSA-N. The full InChI is InChI=1S/C17H18F5N5O.C2HF3O/c18-11-1-2-13(19)10(7-11)8-12(23)9-15(28)26-4-3-14-24-25-16(17(20,21)22)27(14)6-5-26;3-2(4,5)1-6/h1-2,7,12H,3-6,8-9,23H2;1H/t12-;/m1./s1.

What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde?

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 501.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158988484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).