N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide

C21H19ClFN3O — CID 68880991

IUPACN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide
SMILESO=C(NC1CCN(c2nccc3cc(Cl)ccc23)CC1)c1ccccc1F
InChIInChI=1S/C21H19ClFN3O/c22-15-5-6-17-14(13-15)7-10-24-20(17)26-11-8-16(9-12-26)25-21(27)18-3-1-2-4-19(18)23/h1-7,10,13,16H,8-9,11-12H2,(H,25,27)
InChIKeyHURDJMAJYLUMRN-UHFFFAOYSA-N
MW383.85 g/mol
LogP4.43
Rot. Bonds3

About N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide

N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide (PubChem CID 68880991) has the molecular formula C21H19ClFN3O and a molecular weight of 383.85 g/mol. Its IUPAC name is N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide
PubChem CID68880991
Molecular FormulaC21H19ClFN3O
Molecular Weight383.85 g/mol
Exact Mass383.12
IUPAC NameN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide
SMILESO=C(NC1CCN(c2nccc3cc(Cl)ccc23)CC1)c1ccccc1F
InChIInChI=1S/C21H19ClFN3O/c22-15-5-6-17-14(13-15)7-10-24-20(17)26-11-8-16(9-12-26)25-21(27)18-3-1-2-4-19(18)23/h1-7,10,13,16H,8-9,11-12H2,(H,25,27)
InChIKeyHURDJMAJYLUMRN-UHFFFAOYSA-N
XLogP4.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide
CID 68881320
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide
CID 68881620
2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide
CID 24831481
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-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-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 68879436
2,3-dichloro-N-[1-[7-(trifluoromethyl)isoquinolin-1-yl]piperidin-4-yl]benzamide
CID 68878574
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-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2,5-difluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 87611497
2-fluoro-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]benzamide
CID 110821143
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 24829708
5-chloro-N-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-1-benzofuran-2-carboxamide
CID 126773696

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide (CID 68880991) is N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide is O=C(NC1CCN(c2nccc3cc(Cl)ccc23)CC1)c1ccccc1F.
What is the InChIKey of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide?
The InChIKey is HURDJMAJYLUMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O/c22-15-5-6-17-14(13-15)7-10-24-20(17)26-11-8-16(9-12-26)25-21(27)18-3-1-2-4-19(18)23/h1-7,10,13,16H,8-9,11-12H2,(H,25,27).
What are the key properties of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide?
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide has a molecular weight of 383.85 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide is sourced from PubChem (CID 68880991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).