N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid

C26H20ClF3N2O4 — CID 117073588

IUPACN-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC(O)c1ccc(Cl)cc1)c1cccc(-c2ccc3cnccc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H19ClN2O2.C2HF3O2/c25-22-8-6-16(7-9-22)23(28)15-27-24(29)20-3-1-2-17(13-20)18-4-5-21-14-26-11-10-19(21)12-18;3-2(4,5)1(6)7/h1-14,23,28H,15H2,(H,27,29);(H,6,7)
InChIKeyQKRFPLISUKXEAT-UHFFFAOYSA-N
MW516.90 g/mol
LogP5.65
Rot. Bonds5

About N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid

N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 117073588) has the molecular formula C26H20ClF3N2O4 and a molecular weight of 516.90 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID117073588
Molecular FormulaC26H20ClF3N2O4
Molecular Weight516.90 g/mol
Exact Mass516.11
IUPAC NameN-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC(O)c1ccc(Cl)cc1)c1cccc(-c2ccc3cnccc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H19ClN2O2.C2HF3O2/c25-22-8-6-16(7-9-22)23(28)15-27-24(29)20-3-1-2-17(13-20)18-4-5-21-14-26-11-10-19(21)12-18;3-2(4,5)1(6)7/h1-14,23,28H,15H2,(H,27,29);(H,6,7)
InChIKeyQKRFPLISUKXEAT-UHFFFAOYSA-N
XLogP5.65
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.90
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-((S)-7-((R)-2-(6-chloropyridin-3-yl)-2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
CID 24950568
2-[1-[4-[2-(4-Chlorophenyl)ethylcarbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
CID 56653781
4-((6-chloropyridin-3-yl)methyl)-1-fluoro-N-((1SR,2RS)-2-hydroxycyclohexyl)-2-naphthamide
CID 118266810
US9828369, Example 2
CID 118928821
4-((6-Chloropyridin-3-yl)methyl)-1-fluoro-N-((1SR,2SR)-2-hydroxycyclohexyl)-2-naphthamide
CID 122668796
4-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]naphthalene-2-carboxamide
CID 76314632
N-benzyl-3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]benzamide
CID 56679076
2-(4-Chlorophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 117073219
US11116760, Example 25
CID 146567248
US11116760, Example 33
CID 146567297
US11116760, Example 279
CID 146614719
2-(4-Chlorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 117073188

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid (CID 117073588) is N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid is O=C(NCC(O)c1ccc(Cl)cc1)c1cccc(-c2ccc3cnccc3c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is QKRFPLISUKXEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O2.C2HF3O2/c25-22-8-6-16(7-9-22)23(28)15-27-24(29)20-3-1-2-17(13-20)18-4-5-21-14-26-11-10-19(21)12-18;3-2(4,5)1(6)7/h1-14,23,28H,15H2,(H,27,29);(H,6,7).
What are the key properties of N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid?
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.90 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-isoquinolin-6-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).