2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C28H21Cl2F2N5O — CID 121399185

About 2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121399185) has the molecular formula C28H21Cl2F2N5O and a molecular weight of 552.41 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• PubChem CID: 121399185
• Molecular Formula: C28H21Cl2F2N5O
• Molecular Weight: 552.41 g/mol
• Exact Mass: 551.11
• IUPAC Name: 2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
• SMILES: Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4c(C)ccc(F)c4n3)c(Cl)c2)n1
• InChI: InChI=1S/C28H21Cl2F2N5O/c1-15-6-8-24(32)27-20(15)7-9-25(35-27)21(17-4-3-5-18(31)10-17)13-33-28(38)26-22(29)11-19(12-23(26)30)37-14-34-16(2)36-37/h3-12,14,21H,13H2,1-2H3,(H,33,38)/t21-/m0/s1
• InChIKey: FVHANSCTSMEQER-NRFANRHFSA-N
• XLogP: 6.58
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.41
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The IUPAC name of 2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121399185) is 2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

What is the SMILES notation for 2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The canonical SMILES for 2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4c(C)ccc(F)c4n3)c(Cl)c2)n1.

What is the InChIKey of 2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

The InChIKey is FVHANSCTSMEQER-NRFANRHFSA-N. The full InChI is InChI=1S/C28H21Cl2F2N5O/c1-15-6-8-24(32)27-20(15)7-9-25(35-27)21(17-4-3-5-18(31)10-17)13-33-28(38)26-22(29)11-19(12-23(26)30)37-14-34-16(2)36-37/h3-12,14,21H,13H2,1-2H3,(H,33,38)/t21-/m0/s1.

What are the key properties of 2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?

2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 552.41 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methylquinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121399185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).