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

C21H18ClF2N3O — CID 68881320

IUPACN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide
SMILESO=C(NC1CCN(c2nccc3cc(Cl)ccc23)CC1)c1ccc(F)cc1F
InChIInChI=1S/C21H18ClF2N3O/c22-14-1-3-17-13(11-14)5-8-25-20(17)27-9-6-16(7-10-27)26-21(28)18-4-2-15(23)12-19(18)24/h1-5,8,11-12,16H,6-7,9-10H2,(H,26,28)
InChIKeyCGBQMLFINPUHDN-UHFFFAOYSA-N
MW401.84 g/mol
LogP4.57
Rot. Bonds3

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

N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide (PubChem CID 68881320) has the molecular formula C21H18ClF2N3O and a molecular weight of 401.84 g/mol. Its IUPAC name is N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide
PubChem CID68881320
Molecular FormulaC21H18ClF2N3O
Molecular Weight401.84 g/mol
Exact Mass401.11
IUPAC NameN-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide
SMILESO=C(NC1CCN(c2nccc3cc(Cl)ccc23)CC1)c1ccc(F)cc1F
InChIInChI=1S/C21H18ClF2N3O/c22-14-1-3-17-13(11-14)5-8-25-20(17)27-9-6-16(7-10-27)26-21(28)18-4-2-15(23)12-19(18)24/h1-5,8,11-12,16H,6-7,9-10H2,(H,26,28)
InChIKeyCGBQMLFINPUHDN-UHFFFAOYSA-N
XLogP4.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2-fluorobenzamide
CID 68880991
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
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide
CID 68881620
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
N-cyclobutyl-2,4-difluorobenzamide
CID 70247338
2,3-dichloro-N-[1-(6-cyanoisoquinolin-1-yl)piperidin-4-yl]benzamide
CID 68879436
2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide
CID 24831481
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
4-chloro-N-cycloheptyl-2-fluorobenzamide
CID 26002204
4-chloro-N-(1-cyclopropylpiperidin-4-yl)-2-fluorobenzamide
CID 46548528
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-3,4-difluorobenzamide
CID 24829708
N-(1-ethylpiperidin-4-yl)-2,4-difluorobenzamide
CID 36811979

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide?
The IUPAC name of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide (CID 68881320) is N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide?
The canonical SMILES for N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide is O=C(NC1CCN(c2nccc3cc(Cl)ccc23)CC1)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide?
The InChIKey is CGBQMLFINPUHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O/c22-14-1-3-17-13(11-14)5-8-25-20(17)27-9-6-16(7-10-27)26-21(28)18-4-2-15(23)12-19(18)24/h1-5,8,11-12,16H,6-7,9-10H2,(H,26,28).
What are the key properties of N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide?
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-2,4-difluorobenzamide has a molecular weight of 401.84 g/mol, XLogP of 4.57, 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]-2,4-difluorobenzamide is sourced from PubChem (CID 68881320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).