N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide

C22H24F3N3S — CID 87200120

IUPACN-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide
SMILESFC(F)(F)c1ccc(N2CC[C@@H]3CCCC[C@H]3C2)c(NC(=S)c2ccncc2)c1
InChIInChI=1S/C22H24F3N3S/c23-22(24,25)18-5-6-20(28-12-9-15-3-1-2-4-17(15)14-28)19(13-18)27-21(29)16-7-10-26-11-8-16/h5-8,10-11,13,15,17H,1-4,9,12,14H2,(H,27,29)/t15-,17-/m0/s1
InChIKeyRBXFREXYVLAVCD-RDJZCZTQSA-N
MW419.52 g/mol
LogP5.90
Rot. Bonds3

About N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide

N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide (PubChem CID 87200120) has the molecular formula C22H24F3N3S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide.

Molecular Properties

Compound NameN-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide
PubChem CID87200120
Molecular FormulaC22H24F3N3S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC NameN-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide
SMILESFC(F)(F)c1ccc(N2CC[C@@H]3CCCC[C@H]3C2)c(NC(=S)c2ccncc2)c1
InChIInChI=1S/C22H24F3N3S/c23-22(24,25)18-5-6-20(28-12-9-15-3-1-2-4-17(15)14-28)19(13-18)27-21(29)16-7-10-26-11-8-16/h5-8,10-11,13,15,17H,1-4,9,12,14H2,(H,27,29)/t15-,17-/m0/s1
InChIKeyRBXFREXYVLAVCD-RDJZCZTQSA-N
XLogP5.90
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide?
The IUPAC name of N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide (CID 87200120) is N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide.
What is the SMILES notation for N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide?
The canonical SMILES for N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide is FC(F)(F)c1ccc(N2CC[C@@H]3CCCC[C@H]3C2)c(NC(=S)c2ccncc2)c1.
What is the InChIKey of N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide?
The InChIKey is RBXFREXYVLAVCD-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H24F3N3S/c23-22(24,25)18-5-6-20(28-12-9-15-3-1-2-4-17(15)14-28)19(13-18)27-21(29)16-7-10-26-11-8-16/h5-8,10-11,13,15,17H,1-4,9,12,14H2,(H,27,29)/t15-,17-/m0/s1.
What are the key properties of N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide?
N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide has a molecular weight of 419.52 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide is sourced from PubChem (CID 87200120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).