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

C22H18Cl2F3N3O — CID 68878574

IUPAC2,3-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
InChIInChI=1S/C22H18Cl2F3N3O/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/h1-6,9,12,15H,7-8,10-11H2,(H,29,31)
InChIKeyDFKXSSRATAFUES-UHFFFAOYSA-N
MW468.31 g/mol
LogP5.96
Rot. Bonds3

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

2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide (PubChem CID 68878574) has the molecular formula C22H18Cl2F3N3O and a molecular weight of 468.31 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
PubChem CID68878574
Molecular FormulaC22H18Cl2F3N3O
Molecular Weight468.31 g/mol
Exact Mass467.08
IUPAC Name2,3-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
InChIInChI=1S/C22H18Cl2F3N3O/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/h1-6,9,12,15H,7-8,10-11H2,(H,29,31)
InChIKeyDFKXSSRATAFUES-UHFFFAOYSA-N
XLogP5.96
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.31
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[6-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 161483146
2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide
CID 24831481
2,3-dichloro-N-[1-[5-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 68879893
2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 68879436
N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 87610744
2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide;2,3-dichloro-N-[1-(6-methoxyisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 68879985
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide
CID 68880991
N-[1-[5,7-bis(trifluoromethyl)quinazolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6,8-difluoroquinazolin-4-yl)piperidin-4-yl]benzamide
CID 87611673
benzene;2,3-dichloro-N-[1-(3-ethynylisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 87610883
N-[1-(7-anilinoquinazolin-4-yl)piperidin-4-yl]-2,3-dichlorobenzamide
CID 68879453
3-chloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)-2-methylbenzamide;N-(1-isoquinolin-1-ylpiperidin-4-yl)-4-phenoxybenzamide
CID 68880252
2-chloro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142758

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide (CID 68878574) is 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-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 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.
What is the InChIKey of 2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide?
The InChIKey is DFKXSSRATAFUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O/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/h1-6,9,12,15H,7-8,10-11H2,(H,29,31).
What are the key properties of 2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-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 468.31 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 68878574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).