4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C25H30F3N3O4 — CID 167955866

IUPAC4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C)c1OC1CCN(C(=O)Nc2cccc3c2CNCC3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N3O2.C2HF3O2/c1-16-5-3-6-17(2)22(16)28-19-10-13-26(14-11-19)23(27)25-21-8-4-7-18-9-12-24-15-20(18)21;3-2(4,5)1(6)7/h3-8,19,24H,9-15H2,1-2H3,(H,25,27);(H,6,7)
InChIKeyLVUKLXIUGUFZBE-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.66
Rot. Bonds3

About 4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167955866) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167955866
Molecular FormulaC25H30F3N3O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C)c1OC1CCN(C(=O)Nc2cccc3c2CNCC3)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N3O2.C2HF3O2/c1-16-5-3-6-17(2)22(16)28-19-10-13-26(14-11-19)23(27)25-21-8-4-7-18-9-12-24-15-20(18)21;3-2(4,5)1(6)7/h3-8,19,24H,9-15H2,1-2H3,(H,25,27);(H,6,7)
InChIKeyLVUKLXIUGUFZBE-UHFFFAOYSA-N
XLogP4.66
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 167955866) is 4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1cccc(C)c1OC1CCN(C(=O)Nc2cccc3c2CNCC3)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LVUKLXIUGUFZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2.C2HF3O2/c1-16-5-3-6-17(2)22(16)28-19-10-13-26(14-11-19)23(27)25-21-8-4-7-18-9-12-24-15-20(18)21;3-2(4,5)1(6)7/h3-8,19,24H,9-15H2,1-2H3,(H,25,27);(H,6,7).
What are the key properties of 4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 493.53 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167955866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).