N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide

C31H27FN2O2 — CID 46046668

IUPACN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(Cc1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccccc2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C31H27FN2O2/c32-28-14-10-24(11-15-28)21-34(31(36)26-7-2-1-3-8-26)29-16-12-23(13-17-29)20-30(35)33-19-18-25-6-4-5-9-27(25)22-33/h1-17H,18-22H2
InChIKeyWQIMPRIPDZEDQE-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.80
Rot. Bonds6

About N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide

N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 46046668) has the molecular formula C31H27FN2O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID46046668
Molecular FormulaC31H27FN2O2
Molecular Weight478.57 g/mol
Exact Mass478.21
IUPAC NameN-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(Cc1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccccc2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C31H27FN2O2/c32-28-14-10-24(11-15-28)21-34(31(36)26-7-2-1-3-8-26)29-16-12-23(13-17-29)20-30(35)33-19-18-25-6-4-5-9-27(25)22-33/h1-17H,18-22H2
InChIKeyWQIMPRIPDZEDQE-UHFFFAOYSA-N
XLogP5.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethanone
CID 90895697
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 46046849
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 42852946
N-benzyl-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 55682732
N-[(4-fluorophenyl)methyl]-N-[4-[2-oxo-2-(prop-2-enylamino)ethyl]phenyl]benzamide
CID 46046401
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 113139328
[5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 4270423
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
ethyl 1-[2-[4-[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]phenyl]acetyl]piperidine-4-carboxylate
CID 46046679
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-fluorophenyl)methylamino]propan-1-one
CID 109021171

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide (CID 46046668) is N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide is O=C(Cc1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccccc2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is WQIMPRIPDZEDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O2/c32-28-14-10-24(11-15-28)21-34(31(36)26-7-2-1-3-8-26)29-16-12-23(13-17-29)20-30(35)33-19-18-25-6-4-5-9-27(25)22-33/h1-17H,18-22H2.
What are the key properties of N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide?
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 478.57 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 46046668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).