N-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide

C19H16Cl2F3N3O2 — CID 86706479

IUPACN-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(CNc1cc(Cl)cc(Cl)c1)N1Cc2ccccc2C(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C19H16Cl2F3N3O2/c20-12-5-13(21)7-14(6-12)25-8-17(28)27-9-11-3-1-2-4-15(11)16(10-27)26-18(29)19(22,23)24/h1-7,16,25H,8-10H2,(H,26,29)
InChIKeyJVEZAICFLZHJHH-UHFFFAOYSA-N
MW446.26 g/mol
LogP4.17
Rot. Bonds4

About N-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide

N-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 86706479) has the molecular formula C19H16Cl2F3N3O2 and a molecular weight of 446.26 g/mol. Its IUPAC name is N-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide
PubChem CID86706479
Molecular FormulaC19H16Cl2F3N3O2
Molecular Weight446.26 g/mol
Exact Mass445.06
IUPAC NameN-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(CNc1cc(Cl)cc(Cl)c1)N1Cc2ccccc2C(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C19H16Cl2F3N3O2/c20-12-5-13(21)7-14(6-12)25-8-17(28)27-9-11-3-1-2-4-15(11)16(10-27)26-18(29)19(22,23)24/h1-7,16,25H,8-10H2,(H,26,29)
InChIKeyJVEZAICFLZHJHH-UHFFFAOYSA-N
XLogP4.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.26
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide (CID 86706479) is N-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide is O=C(CNc1cc(Cl)cc(Cl)c1)N1Cc2ccccc2C(NC(=O)C(F)(F)F)C1.
What is the InChIKey of N-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide?
The InChIKey is JVEZAICFLZHJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3O2/c20-12-5-13(21)7-14(6-12)25-8-17(28)27-9-11-3-1-2-4-15(11)16(10-27)26-18(29)19(22,23)24/h1-7,16,25H,8-10H2,(H,26,29).
What are the key properties of N-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide?
N-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 446.26 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,5-dichloroanilino)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86706479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).