N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide

C20H24F3N5O2 — CID 42461753

About N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide

N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide (PubChem CID 42461753) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
• PubChem CID: 42461753
• Molecular Formula: C20H24F3N5O2
• Molecular Weight: 423.44 g/mol
• Exact Mass: 423.19
• IUPAC Name: N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide
• SMILES: C[C@@H](NC(=O)C1CC1)c1nnc2n1CCN(Cc1ccc(OC(F)(F)F)cc1)CC2
• InChI: InChI=1S/C20H24F3N5O2/c1-13(24-19(29)15-4-5-15)18-26-25-17-8-9-27(10-11-28(17)18)12-14-2-6-16(7-3-14)30-20(21,22)23/h2-3,6-7,13,15H,4-5,8-12H2,1H3,(H,24,29)/t13-/m1/s1
• InChIKey: LTJLIYUOONYTSQ-CYBMUJFWSA-N
• XLogP: 2.82
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.44
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide?

The IUPAC name of N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide (CID 42461753) is N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide?

The canonical SMILES for N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide is C[C@@H](NC(=O)C1CC1)c1nnc2n1CCN(Cc1ccc(OC(F)(F)F)cc1)CC2.

What is the InChIKey of N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide?

The InChIKey is LTJLIYUOONYTSQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-13(24-19(29)15-4-5-15)18-26-25-17-8-9-27(10-11-28(17)18)12-14-2-6-16(7-3-14)30-20(21,22)23/h2-3,6-7,13,15H,4-5,8-12H2,1H3,(H,24,29)/t13-/m1/s1.

What are the key properties of N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide?

N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide has a molecular weight of 423.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 42461753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).