N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

C21H18F3N3OS — CID 44545334

IUPACN-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESO=C(Nc1csc(Cc2cccc(C(F)(F)F)c2)n1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C21H18F3N3OS/c22-21(23,24)17-3-1-2-13(8-17)9-19-26-18(12-29-19)27-20(28)15-4-5-16-11-25-7-6-14(16)10-15/h1-5,8,10,12,25H,6-7,9,11H2,(H,27,28)
InChIKeyWUCHLZDLEAQZOZ-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.65
Rot. Bonds4

About N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (PubChem CID 44545334) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
PubChem CID44545334
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC NameN-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESO=C(Nc1csc(Cc2cccc(C(F)(F)F)c2)n1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C21H18F3N3OS/c22-21(23,24)17-3-1-2-13(8-17)9-19-26-18(12-29-19)27-20(28)15-4-5-16-11-25-7-6-14(16)10-15/h1-5,8,10,12,25H,6-7,9,11H2,(H,27,28)
InChIKeyWUCHLZDLEAQZOZ-UHFFFAOYSA-N
XLogP4.65
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The IUPAC name of N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (CID 44545334) is N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.
What is the SMILES notation for N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The canonical SMILES for N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is O=C(Nc1csc(Cc2cccc(C(F)(F)F)c2)n1)c1ccc2c(c1)CCNC2.
What is the InChIKey of N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The InChIKey is WUCHLZDLEAQZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c22-21(23,24)17-3-1-2-13(8-17)9-19-26-18(12-29-19)27-20(28)15-4-5-16-11-25-7-6-14(16)10-15/h1-5,8,10,12,25H,6-7,9,11H2,(H,27,28).
What are the key properties of N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide has a molecular weight of 417.46 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is sourced from PubChem (CID 44545334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).