6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

C22H22F3N5O4 — CID 117076311

IUPAC6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]n3)cc1)NC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O2.C2HF3O2/c1-2-27-17-8-5-14-11-21-18(10-15(14)9-17)20(26)23-16-6-3-13(4-7-16)19-12-22-25-24-19;3-2(4,5)1(6)7/h3-9,12,18,21H,2,10-11H2,1H3,(H,23,26)(H,22,24,25);(H,6,7)
InChIKeyYBJZQCCSRFQXTJ-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.16
Rot. Bonds5

About 6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid

6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117076311) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is 6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117076311
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]n3)cc1)NC2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O2.C2HF3O2/c1-2-27-17-8-5-14-11-21-18(10-15(14)9-17)20(26)23-16-6-3-13(4-7-16)19-12-22-25-24-19;3-2(4,5)1(6)7/h3-9,12,18,21H,2,10-11H2,1H3,(H,23,26)(H,22,24,25);(H,6,7)
InChIKeyYBJZQCCSRFQXTJ-UHFFFAOYSA-N
XLogP3.16
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-6-methoxy-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46900761
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46900592
(3S)-6-fluoro-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075979
(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117076481
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117075976
(3R)-6-methoxy-N-[2-(1-methylpiperidin-4-yl)oxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117077638
(3S)-N-[4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 117075909
6-(carboxymethoxy)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 13406815
N-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 66967172
N-(3-ethoxy-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119286177
N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119841210
N-(3-chloro-4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119285022

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117076311) is 6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is CCOc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]n3)cc1)NC2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YBJZQCCSRFQXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2.C2HF3O2/c1-2-27-17-8-5-14-11-21-18(10-15(14)9-17)20(26)23-16-6-3-13(4-7-16)19-12-22-25-24-19;3-2(4,5)1(6)7/h3-9,12,18,21H,2,10-11H2,1H3,(H,23,26)(H,22,24,25);(H,6,7).
What are the key properties of 6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid?
6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 477.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-[4-(2H-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).