6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide

C22H18F3N3O — CID 118310892

IUPAC6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cc3)C2)n1
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)16-9-7-14(8-10-16)17-4-1-3-15-13-28(12-11-18(15)17)20-6-2-5-19(27-20)21(26)29/h1-10H,11-13H2,(H2,26,29)
InChIKeyPDKJRCDTWHBSKE-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.43
Rot. Bonds3

About 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide

6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide (PubChem CID 118310892) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide
PubChem CID118310892
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cc3)C2)n1
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)16-9-7-14(8-10-16)17-4-1-3-15-13-28(12-11-18(15)17)20-6-2-5-19(27-20)21(26)29/h1-10H,11-13H2,(H2,26,29)
InChIKeyPDKJRCDTWHBSKE-UHFFFAOYSA-N
XLogP4.43
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide (CID 118310892) is 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide is NC(=O)c1cccc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cc3)C2)n1.
What is the InChIKey of 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide?
The InChIKey is PDKJRCDTWHBSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c23-22(24,25)16-9-7-14(8-10-16)17-4-1-3-15-13-28(12-11-18(15)17)20-6-2-5-19(27-20)21(26)29/h1-10H,11-13H2,(H2,26,29).
What are the key properties of 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide?
6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118310892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).