2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide

C23H16ClF3N4O — CID 156906483

IUPAC2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cc(Cl)cc(Nc2ccc(C(F)(F)F)cn2)c1)Nc1cncc2ccccc12
InChIInChI=1S/C23H16ClF3N4O/c24-17-7-14(8-18(10-17)30-21-6-5-16(12-29-21)23(25,26)27)9-22(32)31-20-13-28-11-15-3-1-2-4-19(15)20/h1-8,10-13H,9H2,(H,29,30)(H,31,32)
InChIKeyVTZQVNQSEIIUST-UHFFFAOYSA-N
MW456.86 g/mol
LogP6.23
Rot. Bonds5

About 2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide

2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide (PubChem CID 156906483) has the molecular formula C23H16ClF3N4O and a molecular weight of 456.86 g/mol. Its IUPAC name is 2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide.

Molecular Properties

Compound Name2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide
PubChem CID156906483
Molecular FormulaC23H16ClF3N4O
Molecular Weight456.86 g/mol
Exact Mass456.10
IUPAC Name2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cc(Cl)cc(Nc2ccc(C(F)(F)F)cn2)c1)Nc1cncc2ccccc12
InChIInChI=1S/C23H16ClF3N4O/c24-17-7-14(8-18(10-17)30-21-6-5-16(12-29-21)23(25,26)27)9-22(32)31-20-13-28-11-15-3-1-2-4-19(15)20/h1-8,10-13H,9H2,(H,29,30)(H,31,32)
InChIKeyVTZQVNQSEIIUST-UHFFFAOYSA-N
XLogP6.23
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-5-[methyl(naphthalen-1-ylmethyl)amino]phenyl]-N-isoquinolin-4-ylacetamide
CID 156906489
N-(7-acetamidoisoquinolin-4-yl)-2-(3-chlorophenyl)acetamide
CID 169423247
N-isoquinolin-4-yl-2-methoxy-5-(trifluoromethyl)benzamide
CID 166085769
aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 143944897
2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]benzoic acid
CID 60862551
N-(5-chloro-2-pyridinyl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9456862
N-[5-[2-chloro-5-(trifluoromethyl)anilino]-2-pyridinyl]butanamide
CID 113035472
3,5-dichloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
CID 44586063
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 17102273
2-(3,4-dichlorophenyl)-N-(2,7-naphthyridin-4-yl)acetamide
CID 156906657
2-(4-chlorophenyl)-N-isoquinolin-5-ylacetamide
CID 8763151
3-indol-1-yl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 84554029

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide?
The IUPAC name of 2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide (CID 156906483) is 2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide.
What is the SMILES notation for 2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide?
The canonical SMILES for 2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide is O=C(Cc1cc(Cl)cc(Nc2ccc(C(F)(F)F)cn2)c1)Nc1cncc2ccccc12.
What is the InChIKey of 2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide?
The InChIKey is VTZQVNQSEIIUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4O/c24-17-7-14(8-18(10-17)30-21-6-5-16(12-29-21)23(25,26)27)9-22(32)31-20-13-28-11-15-3-1-2-4-19(15)20/h1-8,10-13H,9H2,(H,29,30)(H,31,32).
What are the key properties of 2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide?
2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide has a molecular weight of 456.86 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-N-isoquinolin-4-ylacetamide is sourced from PubChem (CID 156906483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).