2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide

C26H22F3N3O2 — CID 42610201

IUPAC2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(-c2cncc3ccccc23)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C26H22F3N3O2/c1-17(24-11-10-21(14-31-24)34-16-26(27,28)29)32-25(33)12-18-6-8-19(9-7-18)23-15-30-13-20-4-2-3-5-22(20)23/h2-11,13-15,17H,12,16H2,1H3,(H,32,33)/t17-/m1/s1
InChIKeyLNVKSGIRJYNVOL-QGZVFWFLSA-N
MW465.48 g/mol
LogP5.66
Rot. Bonds7

About 2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide

2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (PubChem CID 42610201) has the molecular formula C26H22F3N3O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is 2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
PubChem CID42610201
Molecular FormulaC26H22F3N3O2
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(-c2cncc3ccccc23)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C26H22F3N3O2/c1-17(24-11-10-21(14-31-24)34-16-26(27,28)29)32-25(33)12-18-6-8-19(9-7-18)23-15-30-13-20-4-2-3-5-22(20)23/h2-11,13-15,17H,12,16H2,1H3,(H,32,33)/t17-/m1/s1
InChIKeyLNVKSGIRJYNVOL-QGZVFWFLSA-N
XLogP5.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide with MolForge

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Related Compounds

2-(4-quinazolin-8-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 42609961
2-[4-(1-methylindol-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 42610013
2-(4-quinoxalin-5-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 42610263
2-[4-(3,4-difluorophenyl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 70311806
2-[4-(3-methylpyrazin-2-yl)phenyl]-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 74819774
2-chloro-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 118497793
2-[4-(3-cyclopropylindazol-1-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 42610137
4-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]butanamide
CID 67290823
2-(4-phenoxyphenoxy)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 67290582
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 87341437
2-(3-chloro-1H-indol-6-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 74819881
N-[(1S)-2-deuterio-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(3-methylpyrazin-2-yl)phenyl]acetamide
CID 51035978

Frequently Asked Questions

What is the IUPAC name of 2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide (CID 42610201) is 2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is C[C@@H](NC(=O)Cc1ccc(-c2cncc3ccccc23)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
The InChIKey is LNVKSGIRJYNVOL-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22F3N3O2/c1-17(24-11-10-21(14-31-24)34-16-26(27,28)29)32-25(33)12-18-6-8-19(9-7-18)23-15-30-13-20-4-2-3-5-22(20)23/h2-11,13-15,17H,12,16H2,1H3,(H,32,33)/t17-/m1/s1.
What are the key properties of 2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide?
2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide has a molecular weight of 465.48 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 42610201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).