2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide

C18H13ClF2N2O — CID 169423173

IUPAC2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide
SMILESO=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(F)F)ccc12
InChIInChI=1S/C18H13ClF2N2O/c19-14-3-1-2-11(6-14)7-17(24)23-16-10-22-9-13-8-12(18(20)21)4-5-15(13)16/h1-6,8-10,18H,7H2,(H,23,24)
InChIKeyNLADSXMBADCKQV-UHFFFAOYSA-N
MW346.76 g/mol
LogP5.01
Rot. Bonds4

About 2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide

2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide (PubChem CID 169423173) has the molecular formula C18H13ClF2N2O and a molecular weight of 346.76 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide
PubChem CID169423173
Molecular FormulaC18H13ClF2N2O
Molecular Weight346.76 g/mol
Exact Mass346.07
IUPAC Name2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide
SMILESO=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(F)F)ccc12
InChIInChI=1S/C18H13ClF2N2O/c19-14-3-1-2-11(6-14)7-17(24)23-16-10-22-9-13-8-12(18(20)21)4-5-15(13)16/h1-6,8-10,18H,7H2,(H,23,24)
InChIKeyNLADSXMBADCKQV-UHFFFAOYSA-N
XLogP5.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.76
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270887
3-amino-2-(3-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031252
N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-2-(4-(isoquinolin-7-yl)phenyl)acetamide (4)
CID 118009698
2-(3-chloro-4-fluorophenyl)-N-(isoquinolin-4-yl)acetamide
CID 156906712
2-(3,5-difluorophenyl)-N-(isoquinolin-4-yl)acetamide
CID 156906721
N-(6-chloropyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 3719290
N-[2-chloro-5-pyridyl]-3-(trifluoromethyl)benzamide
CID 9796373
N-(6-chloro-3-pyridinyl)-4-phenylbenzamide
CID 9904722
5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 44571915
3-amino-2-(2-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031251
3-chloro-N-8-quinolinylbenzamide
CID 952659
US10251893, Cpd 104
CID 58447881

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide (CID 169423173) is 2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide is O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(F)F)ccc12.
What is the InChIKey of 2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide?
The InChIKey is NLADSXMBADCKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O/c19-14-3-1-2-11(6-14)7-17(24)23-16-10-22-9-13-8-12(18(20)21)4-5-15(13)16/h1-6,8-10,18H,7H2,(H,23,24).
What are the key properties of 2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide?
2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide has a molecular weight of 346.76 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[7-(difluoromethyl)isoquinolin-4-yl]acetamide is sourced from PubChem (CID 169423173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).