(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)

C31H31F9N4O8 — CID 117076472

IUPAC(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOc1cc(-c2ccncc2)ccc1NC(=O)[C@@H]1Cc2ccccc2CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O2.3C2HF3O2/c1-29(2)13-14-31-24-16-20(18-9-11-26-12-10-18)7-8-22(24)28-25(30)23-15-19-5-3-4-6-21(19)17-27-23;3*3-2(4,5)1(6)7/h3-12,16,23,27H,13-15,17H2,1-2H3,(H,28,30);3*(H,6,7)/t23-;;;/m0.../s1
InChIKeyYNPJIQSSXZTFJL-AQUVTFJZSA-N
MW758.59 g/mol
LogP5.24
Rot. Bonds7

About (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)

(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117076472) has the molecular formula C31H31F9N4O8 and a molecular weight of 758.59 g/mol. Its IUPAC name is (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID117076472
Molecular FormulaC31H31F9N4O8
Molecular Weight758.59 g/mol
Exact Mass758.20
IUPAC Name(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOc1cc(-c2ccncc2)ccc1NC(=O)[C@@H]1Cc2ccccc2CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O2.3C2HF3O2/c1-29(2)13-14-31-24-16-20(18-9-11-26-12-10-18)7-8-22(24)28-25(30)23-15-19-5-3-4-6-21(19)17-27-23;3*3-2(4,5)1(6)7/h3-12,16,23,27H,13-15,17H2,1-2H3,(H,28,30);3*(H,6,7)/t23-;;;/m0.../s1
InChIKeyYNPJIQSSXZTFJL-AQUVTFJZSA-N
XLogP5.24
TPSA178.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.59
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 117076472) is (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) is CN(C)CCOc1cc(-c2ccncc2)ccc1NC(=O)[C@@H]1Cc2ccccc2CN1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is YNPJIQSSXZTFJL-AQUVTFJZSA-N. The full InChI is InChI=1S/C25H28N4O2.3C2HF3O2/c1-29(2)13-14-31-24-16-20(18-9-11-26-12-10-18)7-8-22(24)28-25(30)23-15-19-5-3-4-6-21(19)17-27-23;3*3-2(4,5)1(6)7/h3-12,16,23,27H,13-15,17H2,1-2H3,(H,28,30);3*(H,6,7)/t23-;;;/m0.../s1.
What are the key properties of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid)?
(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 758.59 g/mol, XLogP of 5.24, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-pyridin-4-ylphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).