3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide

C36H35Cl2FN8O — CID 160713109

About 3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide

3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide (PubChem CID 160713109) has the molecular formula C36H35Cl2FN8O and a molecular weight of 685.64 g/mol. Its IUPAC name is 3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide
• PubChem CID: 160713109
• Molecular Formula: C36H35Cl2FN8O
• Molecular Weight: 685.64 g/mol
• Exact Mass: 684.23
• IUPAC Name: 3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide
• SMILES: CCN1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccc(C(=O)N(C)C)c3)nn2)CC1
• InChI: InChI=1S/C36H35Cl2FN8O/c1-4-46-12-10-27(11-13-46)47-21-33(43-44-47)28(23-6-5-7-24(17-23)36(48)45(2)3)14-22-15-29-34(42-26-8-9-32(39)30(37)18-26)25(19-40)20-41-35(29)31(38)16-22/h5-9,15-18,20-21,27-28H,4,10-14H2,1-3H3,(H,41,42)/t28-/m0/s1
• InChIKey: VRBHIQZOSGBYTE-NDEPHWFRSA-N
• XLogP: 7.62
• TPSA: 102.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.64
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide (CID 160713109) is 3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide is CCN1CCC(n2cc([C@@H](Cc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccc(C(=O)N(C)C)c3)nn2)CC1.

What is the InChIKey of 3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide?

The InChIKey is VRBHIQZOSGBYTE-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H35Cl2FN8O/c1-4-46-12-10-27(11-13-46)47-21-33(43-44-47)28(23-6-5-7-24(17-23)36(48)45(2)3)14-22-15-29-34(42-26-8-9-32(39)30(37)18-26)25(19-40)20-41-35(29)31(38)16-22/h5-9,15-18,20-21,27-28H,4,10-14H2,1-3H3,(H,41,42)/t28-/m0/s1.

What are the key properties of 3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide?

3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide has a molecular weight of 685.64 g/mol, XLogP of 7.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-2-[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]-1-[1-(1-ethylpiperidin-4-yl)triazol-4-yl]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 160713109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).