2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide

C43H36Cl5F3N6O2 — CID 87610958

IUPAC2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2nccc3ccc(C(F)(F)F)cc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2nccc3ccc(Cl)cc23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H18Cl2F3N3O.C21H18Cl3N3O/c23-18-3-1-2-16(19(18)24)21(31)29-15-7-10-30(11-8-15)20-17-12-14(22(25,26)27)5-4-13(17)6-9-28-20;22-14-5-4-13-6-9-25-20(17(13)12-14)27-10-7-15(8-11-27)26-21(28)16-2-1-3-18(23)19(16)24/h1-6,9,12,15H,7-8,10-11H2,(H,29,31);1-6,9,12,15H,7-8,10-11H2,(H,26,28)
InChIKeyJNMPTUTXFAAITP-UHFFFAOYSA-N
MW903.06 g/mol
LogP11.55
Rot. Bonds6

About 2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide

2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide (PubChem CID 87610958) has the molecular formula C43H36Cl5F3N6O2 and a molecular weight of 903.06 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
PubChem CID87610958
Molecular FormulaC43H36Cl5F3N6O2
Molecular Weight903.06 g/mol
Exact Mass900.13
IUPAC Name2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2nccc3ccc(C(F)(F)F)cc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2nccc3ccc(Cl)cc23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H18Cl2F3N3O.C21H18Cl3N3O/c23-18-3-1-2-16(19(18)24)21(31)29-15-7-10-30(11-8-15)20-17-12-14(22(25,26)27)5-4-13(17)6-9-28-20;22-14-5-4-13-6-9-25-20(17(13)12-14)27-10-7-15(8-11-27)26-21(28)16-2-1-3-18(23)19(16)24/h1-6,9,12,15H,7-8,10-11H2,(H,29,31);1-6,9,12,15H,7-8,10-11H2,(H,26,28)
InChIKeyJNMPTUTXFAAITP-UHFFFAOYSA-N
XLogP11.55
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.06
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide (CID 87610958) is 2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide is O=C(NC1CCN(c2nccc3ccc(C(F)(F)F)cc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2nccc3ccc(Cl)cc23)CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide?
The InChIKey is JNMPTUTXFAAITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O.C21H18Cl3N3O/c23-18-3-1-2-16(19(18)24)21(31)29-15-7-10-30(11-8-15)20-17-12-14(22(25,26)27)5-4-13(17)6-9-28-20;22-14-5-4-13-6-9-25-20(17(13)12-14)27-10-7-15(8-11-27)26-21(28)16-2-1-3-18(23)19(16)24/h1-6,9,12,15H,7-8,10-11H2,(H,29,31);1-6,9,12,15H,7-8,10-11H2,(H,26,28).
What are the key properties of 2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide?
2,3-dichloro-N-[1-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide has a molecular weight of 903.06 g/mol, XLogP of 11.55, 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-(7-chloroisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 87610958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).