N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide

C44H34Cl4F8N6O2 — CID 87611582

IUPACN-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2nccc3c(F)cc(F)cc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2nccc3cc(C(F)(F)F)cc(C(F)(F)F)c23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H17Cl2F6N3O.C21H17Cl2F2N3O/c24-17-3-1-2-15(19(17)25)21(35)33-14-5-8-34(9-6-14)20-18-12(4-7-32-20)10-13(22(26,27)28)11-16(18)23(29,30)31;22-17-3-1-2-15(19(17)23)21(29)27-13-5-8-28(9-6-13)20-16-10-12(24)11-18(25)14(16)4-7-26-20/h1-4,7,10-11,14H,5-6,8-9H2,(H,33,35);1-4,7,10-11,13H,5-6,8-9H2,(H,27,29)
InChIKeyFQYOXPCYNWRYSC-UHFFFAOYSA-N
MW972.59 g/mol
LogP12.20
Rot. Bonds6

About N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide

N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide (PubChem CID 87611582) has the molecular formula C44H34Cl4F8N6O2 and a molecular weight of 972.59 g/mol. Its IUPAC name is N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide
PubChem CID87611582
Molecular FormulaC44H34Cl4F8N6O2
Molecular Weight972.59 g/mol
Exact Mass970.14
IUPAC NameN-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2nccc3c(F)cc(F)cc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2nccc3cc(C(F)(F)F)cc(C(F)(F)F)c23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H17Cl2F6N3O.C21H17Cl2F2N3O/c24-17-3-1-2-15(19(17)25)21(35)33-14-5-8-34(9-6-14)20-18-12(4-7-32-20)10-13(22(26,27)28)11-16(18)23(29,30)31;22-17-3-1-2-15(19(17)23)21(29)27-13-5-8-28(9-6-13)20-16-10-12(24)11-18(25)14(16)4-7-26-20/h1-4,7,10-11,14H,5-6,8-9H2,(H,33,35);1-4,7,10-11,13H,5-6,8-9H2,(H,27,29)
InChIKeyFQYOXPCYNWRYSC-UHFFFAOYSA-N
XLogP12.20
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.59
LogP ≤ 512.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide (CID 87611582) is N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide is O=C(NC1CCN(c2nccc3c(F)cc(F)cc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2nccc3cc(C(F)(F)F)cc(C(F)(F)F)c23)CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide?
The InChIKey is FQYOXPCYNWRYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F6N3O.C21H17Cl2F2N3O/c24-17-3-1-2-15(19(17)25)21(35)33-14-5-8-34(9-6-14)20-18-12(4-7-32-20)10-13(22(26,27)28)11-16(18)23(29,30)31;22-17-3-1-2-15(19(17)23)21(29)27-13-5-8-28(9-6-13)20-16-10-12(24)11-18(25)14(16)4-7-26-20/h1-4,7,10-11,14H,5-6,8-9H2,(H,33,35);1-4,7,10-11,13H,5-6,8-9H2,(H,27,29).
What are the key properties of N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide?
N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide has a molecular weight of 972.59 g/mol, XLogP of 12.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6,8-bis(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(5,7-difluoroisoquinolin-1-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 87611582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).