2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide

C24H17F4N3O — CID 44631913

IUPAC2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Nc1cccc2cnccc12)C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H17F4N3O/c25-19-5-1-2-6-21(19)30-22(15-8-10-17(11-9-15)24(26,27)28)23(32)31-20-7-3-4-16-14-29-13-12-18(16)20/h1-14,22,30H,(H,31,32)
InChIKeyPDGQTVXEXRYYJT-UHFFFAOYSA-N
MW439.41 g/mol
LogP6.18
Rot. Bonds5

About 2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide

2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 44631913) has the molecular formula C24H17F4N3O and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID44631913
Molecular FormulaC24H17F4N3O
Molecular Weight439.41 g/mol
Exact Mass439.13
IUPAC Name2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Nc1cccc2cnccc12)C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H17F4N3O/c25-19-5-1-2-6-21(19)30-22(15-8-10-17(11-9-15)24(26,27)28)23(32)31-20-7-3-4-16-14-29-13-12-18(16)20/h1-14,22,30H,(H,31,32)
InChIKeyPDGQTVXEXRYYJT-UHFFFAOYSA-N
XLogP6.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-2H-quinolin-1-yl)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 46176052
aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 143944897
(2S)-2-amino-N-isoquinolin-5-yl-2-phenylacetamide
CID 104897242
(Z)-N-isoquinolin-5-yl-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 10021149
2-anilino-N-(1H-indazol-7-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 46176221
N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76534089
1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25097760
(2E,4E)-N-isoquinolin-5-yl-5-phenyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 57386569
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
2-bromo-2-(4-methylphenyl)acetyl chloride;1-(2-fluoroanilino)-3-isoquinolin-5-yl-1-(4-methylphenyl)propan-2-one;2-(4-methylphenyl)acetic acid
CID 161360578
[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamic acid
CID 66600490
(2R)-2-(2-fluoroanilino)-N-naphthalen-1-ylpropanamide
CID 7872612

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide (CID 44631913) is 2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide is O=C(Nc1cccc2cnccc12)C(Nc1ccccc1F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PDGQTVXEXRYYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N3O/c25-19-5-1-2-6-21(19)30-22(15-8-10-17(11-9-15)24(26,27)28)23(32)31-20-7-3-4-16-14-29-13-12-18(16)20/h1-14,22,30H,(H,31,32).
What are the key properties of 2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide?
2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 439.41 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroanilino)-N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 44631913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).