1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide

C20H17F3N2O3 — CID 39948602

IUPAC1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide
SMILESCCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H17F3N2O3/c1-2-9-28-17-8-7-13(20(21,22)23)11-15(17)24-19(27)16-10-12-5-3-4-6-14(12)18(26)25-16/h3-8,10-11H,2,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyDZWRLIQGABFAOO-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.59
Rot. Bonds5

About 1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide

1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide (PubChem CID 39948602) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide
PubChem CID39948602
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide
SMILESCCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H17F3N2O3/c1-2-9-28-17-8-7-13(20(21,22)23)11-15(17)24-19(27)16-10-12-5-3-4-6-14(12)18(26)25-16/h3-8,10-11H,2,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyDZWRLIQGABFAOO-UHFFFAOYSA-N
XLogP4.59
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide
CID 60604524
N-[2-propoxy-5-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 17398504
4-acetamido-N-[2-propoxy-5-(trifluoromethyl)phenyl]benzamide
CID 26175480
N-(2-propoxyphenyl)-1H-indole-2-carboxamide
CID 51145976
2-chloro-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 4656638
5-acetyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 36667250
3,3-dimethyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]butanamide
CID 112765185
N-[2-(4-ethoxyphenoxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24673182
4-fluoro-2-iodo-N-[2-propoxy-5-(trifluoromethyl)phenyl]benzamide
CID 38905531
N-benzyl-2-[2-propoxy-5-(trifluoromethyl)anilino]acetamide
CID 42070595
2-(2-acetamidophenoxy)-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 7867264
2-methylsulfanyl-N-[2-propoxy-5-(trifluoromethyl)phenyl]acetamide
CID 112765166

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide?
The IUPAC name of 1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide (CID 39948602) is 1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for 1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide?
The canonical SMILES for 1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide is CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide?
The InChIKey is DZWRLIQGABFAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-2-9-28-17-8-7-13(20(21,22)23)11-15(17)24-19(27)16-10-12-5-3-4-6-14(12)18(26)25-16/h3-8,10-11H,2,9H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide?
1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide has a molecular weight of 390.36 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 39948602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).