5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid

C23H21ClF3N5O3 — CID 118159850

About 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid

5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118159850) has the molecular formula C23H21ClF3N5O3 and a molecular weight of 507.90 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 118159850
• Molecular Formula: C23H21ClF3N5O3
• Molecular Weight: 507.90 g/mol
• Exact Mass: 507.13
• IUPAC Name: 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1nnc2ccc3c(cc(C(=O)NCC4CC4)n3Cc3cccc(Cl)c3)n12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H20ClN5O.C2HF3O2/c1-13-24-25-20-8-7-17-18(27(13)20)10-19(21(28)23-11-14-5-6-14)26(17)12-15-3-2-4-16(22)9-15;3-2(4,5)1(6)7/h2-4,7-10,14H,5-6,11-12H2,1H3,(H,23,28);(H,6,7)
• InChIKey: IKCWAGQOGOVVFB-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 101.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.90
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid (CID 118159850) is 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1nnc2ccc3c(cc(C(=O)NCC4CC4)n3Cc3cccc(Cl)c3)n12.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is IKCWAGQOGOVVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O.C2HF3O2/c1-13-24-25-20-8-7-17-18(27(13)20)10-19(21(28)23-11-14-5-6-14)26(17)12-15-3-2-4-16(22)9-15;3-2(4,5)1(6)7/h2-4,7-10,14H,5-6,11-12H2,1H3,(H,23,28);(H,6,7).

What are the key properties of 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid?

5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 507.90 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chlorophenyl)methyl]-N-(cyclopropylmethyl)-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118159850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).