(S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol

C26H30ClF3N8O2 — CID 138805724

About (S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol

(S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 138805724) has the molecular formula C26H30ClF3N8O2 and a molecular weight of 579.03 g/mol. Its IUPAC name is (S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: (S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 138805724
• Molecular Formula: C26H30ClF3N8O2
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.21
• IUPAC Name: (S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
• SMILES: COc1nc2ccc([C@@](O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C26H30ClF3N8O2/c1-16-31-12-21(35(16)2)26(39,22-13-32-34-36(22)3)17-5-6-20-18(11-17)23(27)19(24(33-20)40-4)14-37-7-9-38(10-8-37)15-25(28,29)30/h5-6,11-13,39H,7-10,14-15H2,1-4H3/t26-/m0/s1
• InChIKey: FMHMFCMMNVGCTI-SANMLTNESA-N
• XLogP: 3.03
• TPSA: 97.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of (S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol (CID 138805724) is (S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for (S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for (S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc([C@@](O)(c3cnnn3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCN(CC(F)(F)F)CC1.

What is the InChIKey of (S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is FMHMFCMMNVGCTI-SANMLTNESA-N. The full InChI is InChI=1S/C26H30ClF3N8O2/c1-16-31-12-21(35(16)2)26(39,22-13-32-34-36(22)3)17-5-6-20-18(11-17)23(27)19(24(33-20)40-4)14-37-7-9-38(10-8-37)15-25(28,29)30/h5-6,11-13,39H,7-10,14-15H2,1-4H3/t26-/m0/s1.

What are the key properties of (S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol?

(S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 579.03 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 138805724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).