3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid

C26H31F3N2O3 — CID 68603534

IUPAC3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CCCC(N2CCc3cc(-c4cccc(C(N)=O)c4)ccc3C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N2O.C2HF3O2/c1-24(2)11-4-7-22(15-24)26-12-10-19-13-18(8-9-21(19)16-26)17-5-3-6-20(14-17)23(25)27;3-2(4,5)1(6)7/h3,5-6,8-9,13-14,22H,4,7,10-12,15-16H2,1-2H3,(H2,25,27);(H,6,7)
InChIKeyBCTQCSZTCBDPFW-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.41
Rot. Bonds3

About 3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid

3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 68603534) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID68603534
Molecular FormulaC26H31F3N2O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CCCC(N2CCc3cc(-c4cccc(C(N)=O)c4)ccc3C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N2O.C2HF3O2/c1-24(2)11-4-7-22(15-24)26-12-10-19-13-18(8-9-21(19)16-26)17-5-3-6-20(14-17)23(25)27;3-2(4,5)1(6)7/h3,5-6,8-9,13-14,22H,4,7,10-12,15-16H2,1-2H3,(H2,25,27);(H,6,7)
InChIKeyBCTQCSZTCBDPFW-UHFFFAOYSA-N
XLogP5.41
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid (CID 68603534) is 3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid is CC1(C)CCCC(N2CCc3cc(-c4cccc(C(N)=O)c4)ccc3C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BCTQCSZTCBDPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O.C2HF3O2/c1-24(2)11-4-7-22(15-24)26-12-10-19-13-18(8-9-21(19)16-26)17-5-3-6-20(14-17)23(25)27;3-2(4,5)1(6)7/h3,5-6,8-9,13-14,22H,4,7,10-12,15-16H2,1-2H3,(H2,25,27);(H,6,7).
What are the key properties of 3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid?
3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 476.54 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-dimethylcyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68603534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).