2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide

C43H37Cl4F3N6O2 — CID 87611683

About 2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide

2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide (PubChem CID 87611683) has the molecular formula C43H37Cl4F3N6O2 and a molecular weight of 868.62 g/mol. Its IUPAC name is 2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide
• PubChem CID: 87611683
• Molecular Formula: C43H37Cl4F3N6O2
• Molecular Weight: 868.62 g/mol
• Exact Mass: 866.17
• IUPAC Name: 2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide
• SMILES: O=C(NC1CCN(c2ccnc3c(C(F)(F)F)cccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2nccc3ccccc23)CC1)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C22H18Cl2F3N3O.C21H19Cl2N3O/c23-17-6-2-4-15(19(17)24)21(31)29-13-8-11-30(12-9-13)18-7-10-28-20-14(18)3-1-5-16(20)22(25,26)27;22-18-7-3-6-17(19(18)23)21(27)25-15-9-12-26(13-10-15)20-16-5-2-1-4-14(16)8-11-24-20/h1-7,10,13H,8-9,11-12H2,(H,29,31);1-8,11,15H,9-10,12-13H2,(H,25,27)
• InChIKey: AJTRWWNJRBCCFU-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.62
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide?

The IUPAC name of 2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide (CID 87611683) is 2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide.

What is the SMILES notation for 2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide?

The canonical SMILES for 2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide is O=C(NC1CCN(c2ccnc3c(C(F)(F)F)cccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2nccc3ccccc23)CC1)c1cccc(Cl)c1Cl.

What is the InChIKey of 2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide?

The InChIKey is AJTRWWNJRBCCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O.C21H19Cl2N3O/c23-17-6-2-4-15(19(17)24)21(31)29-13-8-11-30(12-9-13)18-7-10-28-20-14(18)3-1-5-16(20)22(25,26)27;22-18-7-3-6-17(19(18)23)21(27)25-15-9-12-26(13-10-15)20-16-5-2-1-4-14(16)8-11-24-20/h1-7,10,13H,8-9,11-12H2,(H,29,31);1-8,11,15H,9-10,12-13H2,(H,25,27).

What are the key properties of 2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide?

2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide has a molecular weight of 868.62 g/mol, XLogP of 10.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 87611683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).