4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide

C29H29F3N2O3 — CID 18797016

IUPAC4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide
SMILESCC(=O)c1ccc(-c2ccc(C(=O)NCCCCN3CCc4ccc(OC(F)(F)F)cc4C3)cc2)cc1
InChIInChI=1S/C29H29F3N2O3/c1-20(35)21-4-6-22(7-5-21)23-8-10-25(11-9-23)28(36)33-15-2-3-16-34-17-14-24-12-13-27(18-26(24)19-34)37-29(30,31)32/h4-13,18H,2-3,14-17,19H2,1H3,(H,33,36)
InChIKeyAHUKKTDFLFSRLS-UHFFFAOYSA-N
MW510.56 g/mol
LogP6.02
Rot. Bonds9

About 4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide

4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide (PubChem CID 18797016) has the molecular formula C29H29F3N2O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide
PubChem CID18797016
Molecular FormulaC29H29F3N2O3
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide
SMILESCC(=O)c1ccc(-c2ccc(C(=O)NCCCCN3CCc4ccc(OC(F)(F)F)cc4C3)cc2)cc1
InChIInChI=1S/C29H29F3N2O3/c1-20(35)21-4-6-22(7-5-21)23-8-10-25(11-9-23)28(36)33-15-2-3-16-34-17-14-24-12-13-27(18-26(24)19-34)37-29(30,31)32/h4-13,18H,2-3,14-17,19H2,1H3,(H,33,36)
InChIKeyAHUKKTDFLFSRLS-UHFFFAOYSA-N
XLogP6.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide?
The IUPAC name of 4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide (CID 18797016) is 4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide.
What is the SMILES notation for 4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide?
The canonical SMILES for 4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide is CC(=O)c1ccc(-c2ccc(C(=O)NCCCCN3CCc4ccc(OC(F)(F)F)cc4C3)cc2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide?
The InChIKey is AHUKKTDFLFSRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O3/c1-20(35)21-4-6-22(7-5-21)23-8-10-25(11-9-23)28(36)33-15-2-3-16-34-17-14-24-12-13-27(18-26(24)19-34)37-29(30,31)32/h4-13,18H,2-3,14-17,19H2,1H3,(H,33,36).
What are the key properties of 4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide?
4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide has a molecular weight of 510.56 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)-N-[4-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butyl]benzamide is sourced from PubChem (CID 18797016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).