2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide

C21H17F3N2O3 — CID 129114007

IUPAC2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide
SMILESCc1cc(C(C)NC(=O)C(F)(F)F)cc(O)c1C(=O)c1cccc2cnccc12
InChIInChI=1S/C21H17F3N2O3/c1-11-8-14(12(2)26-20(29)21(22,23)24)9-17(27)18(11)19(28)16-5-3-4-13-10-25-7-6-15(13)16/h3-10,12,27H,1-2H3,(H,26,29)
InChIKeyDSUPBROQSKPAAX-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.22
Rot. Bonds4

About 2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide

2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide (PubChem CID 129114007) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide
PubChem CID129114007
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide
SMILESCc1cc(C(C)NC(=O)C(F)(F)F)cc(O)c1C(=O)c1cccc2cnccc12
InChIInChI=1S/C21H17F3N2O3/c1-11-8-14(12(2)26-20(29)21(22,23)24)9-17(27)18(11)19(28)16-5-3-4-13-10-25-7-6-15(13)16/h3-10,12,27H,1-2H3,(H,26,29)
InChIKeyDSUPBROQSKPAAX-UHFFFAOYSA-N
XLogP4.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxy-N-pyridin-3-yl-2-naphthamide
CID 5303059
3-Hydroxy-N-(pyridin-4-yl)naphthalene-2-carboxamide
CID 24684670
4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid
CID 91970657
1-hydroxy-N-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]naphthalene-2-carboxamide
CID 44401829
2-hydroxy-N-(4-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)pyridin-2-yl)benzamide
CID 10455135
3'-hydroxy-N-[4-(3-pyridinyl)butyl][1,1'-biphenyl]-4-carboxamide
CID 14570085
N-[(3-hydroxyphenyl)methyl]-4-pyridin-4-ylbenzamide
CID 134475022
4-[(3-Hydroxy-4-pyridin-3-yl-benzylamino)-methylene]-6-iodo-4H-isoquinoline-1,3-dione
CID 135875619
1-hydroxy-N'-(3-pyridinylmethylene)-2-naphthohydrazide
CID 6875206
3-hydroxy-N'-(3-pyridinylmethylene)-2-naphthohydrazide
CID 6894115
3-hydroxy-N-[1-(2-pyridyl)ethylideneamino]-2-naphthamide
CID 9615909
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 12921022

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide (CID 129114007) is 2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide is Cc1cc(C(C)NC(=O)C(F)(F)F)cc(O)c1C(=O)c1cccc2cnccc12.
What is the InChIKey of 2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide?
The InChIKey is DSUPBROQSKPAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-11-8-14(12(2)26-20(29)21(22,23)24)9-17(27)18(11)19(28)16-5-3-4-13-10-25-7-6-15(13)16/h3-10,12,27H,1-2H3,(H,26,29).
What are the key properties of 2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide?
2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide has a molecular weight of 402.37 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-[3-hydroxy-4-(isoquinoline-5-carbonyl)-5-methylphenyl]ethyl]acetamide is sourced from PubChem (CID 129114007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).