(2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide

C27H22F3N5O2S — CID 6406889

About (2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide

(2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide (PubChem CID 6406889) has the molecular formula C27H22F3N5O2S and a molecular weight of 537.57 g/mol. Its IUPAC name is (2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
• PubChem CID: 6406889
• Molecular Formula: C27H22F3N5O2S
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.14
• IUPAC Name: (2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
• SMILES: CC[C@@H](Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)C(=O)Nc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C27H22F3N5O2S/c1-2-22(25(36)31-18-12-14-19(15-13-18)37-27(28,29)30)38-26-32-24-23(33-34-26)20-10-6-7-11-21(20)35(24)16-17-8-4-3-5-9-17/h3-15,22H,2,16H2,1H3,(H,31,36)/t22-/m1/s1
• InChIKey: VZPCIDVUYKIACC-JOCHJYFZSA-N
• XLogP: 6.44
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide?

The IUPAC name of (2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide (CID 6406889) is (2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide.

What is the SMILES notation for (2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide?

The canonical SMILES for (2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide is CC[C@@H](Sc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)C(=O)Nc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of (2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide?

The InChIKey is VZPCIDVUYKIACC-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H22F3N5O2S/c1-2-22(25(36)31-18-12-14-19(15-13-18)37-27(28,29)30)38-26-32-24-23(33-34-26)20-10-6-7-11-21(20)35(24)16-17-8-4-3-5-9-17/h3-15,22H,2,16H2,1H3,(H,31,36)/t22-/m1/s1.

What are the key properties of (2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide?

(2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 537.57 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 6406889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).