11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

C17H11ClF4N4S — CID 89452513

About 11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine

11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (PubChem CID 89452513) has the molecular formula C17H11ClF4N4S and a molecular weight of 414.82 g/mol. Its IUPAC name is 11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.

Molecular Properties

• Compound Name: 11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
• PubChem CID: 89452513
• Molecular Formula: C17H11ClF4N4S
• Molecular Weight: 414.82 g/mol
• Exact Mass: 414.03
• IUPAC Name: 11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine
• SMILES: Cc1c(Cl)c(C(F)(F)F)nc2sc3c(NCc4ccc(F)cc4)n[nH]c3c12
• InChI: InChI=1S/C17H11ClF4N4S/c1-7-10-12-13(27-16(10)24-14(11(7)18)17(20,21)22)15(26-25-12)23-6-8-2-4-9(19)5-3-8/h2-5H,6H2,1H3,(H2,23,25,26)
• InChIKey: SPVQVQPYCJKESP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.82
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?

The IUPAC name of 11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine (CID 89452513) is 11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine.

What is the SMILES notation for 11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?

The canonical SMILES for 11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is Cc1c(Cl)c(C(F)(F)F)nc2sc3c(NCc4ccc(F)cc4)n[nH]c3c12.

What is the InChIKey of 11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?

The InChIKey is SPVQVQPYCJKESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N4S/c1-7-10-12-13(27-16(10)24-14(11(7)18)17(20,21)22)15(26-25-12)23-6-8-2-4-9(19)5-3-8/h2-5H,6H2,1H3,(H2,23,25,26).

What are the key properties of 11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine?

11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine has a molecular weight of 414.82 g/mol, XLogP of 5.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-N-[(4-fluorophenyl)methyl]-12-methyl-10-(trifluoromethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-5-amine is sourced from PubChem (CID 89452513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).