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

C21H19ClF3N3OS — CID 68983089

IUPACN-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
SMILESCl.O=C(Nc1csc(Cc2cccc(C(F)(F)F)c2)n1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C21H18F3N3OS.ClH/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);1H
InChIKeyKUZLXLIKYWUFGA-UHFFFAOYSA-N
MW453.92 g/mol
LogP5.07
Rot. Bonds4

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

N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride (PubChem CID 68983089) has the molecular formula C21H19ClF3N3OS and a molecular weight of 453.92 g/mol. Its IUPAC name is N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
PubChem CID68983089
Molecular FormulaC21H19ClF3N3OS
Molecular Weight453.92 g/mol
Exact Mass453.09
IUPAC NameN-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
SMILESCl.O=C(Nc1csc(Cc2cccc(C(F)(F)F)c2)n1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C21H18F3N3OS.ClH/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);1H
InChIKeyKUZLXLIKYWUFGA-UHFFFAOYSA-N
XLogP5.07
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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;hydrochloride?
The IUPAC name of N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride (CID 68983089) is N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is KUZLXLIKYWUFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3OS.ClH/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);1H.
What are the key properties of N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
N-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride has a molecular weight of 453.92 g/mol, XLogP of 5.07, 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;hydrochloride is sourced from PubChem (CID 68983089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).