(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

C34H35FN2O2 — CID 92985333

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(Cc1cccc(C)c1)CC2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C34H35FN2O2/c1-3-32(34(38)36-22-25-12-15-29(35)16-13-25)39-30-17-14-27-18-19-37(23-26-9-7-8-24(2)20-26)33(31(27)21-30)28-10-5-4-6-11-28/h4-17,20-21,32-33H,3,18-19,22-23H2,1-2H3,(H,36,38)/t32-,33+/m0/s1
InChIKeyUABWLVIVSKWJTJ-JHOUSYSJSA-N
MW522.66 g/mol
LogP6.76
Rot. Bonds9

About (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 92985333) has the molecular formula C34H35FN2O2 and a molecular weight of 522.66 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
PubChem CID92985333
Molecular FormulaC34H35FN2O2
Molecular Weight522.66 g/mol
Exact Mass522.27
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(Cc1cccc(C)c1)CC2)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C34H35FN2O2/c1-3-32(34(38)36-22-25-12-15-29(35)16-13-25)39-30-17-14-27-18-19-37(23-26-9-7-8-24(2)20-26)33(31(27)21-30)28-10-5-4-6-11-28/h4-17,20-21,32-33H,3,18-19,22-23H2,1-2H3,(H,36,38)/t32-,33+/m0/s1
InChIKeyUABWLVIVSKWJTJ-JHOUSYSJSA-N
XLogP6.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92985362
N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46041801
N-[(4-fluorophenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 46041821
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92984350
2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)butanamide
CID 42849819
2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 42849811
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93333929
N-[(4-fluorophenyl)methyl]-2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]butanamide
CID 71955603
N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 42849821
(2S)-2-[[(1S)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)propanamide
CID 92985371
(2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide
CID 92994348
N-(2-methoxyethyl)-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42849833

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 92985333) is (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(Cc1cccc(C)c1)CC2)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The InChIKey is UABWLVIVSKWJTJ-JHOUSYSJSA-N. The full InChI is InChI=1S/C34H35FN2O2/c1-3-32(34(38)36-22-25-12-15-29(35)16-13-25)39-30-17-14-27-18-19-37(23-26-9-7-8-24(2)20-26)33(31(27)21-30)28-10-5-4-6-11-28/h4-17,20-21,32-33H,3,18-19,22-23H2,1-2H3,(H,36,38)/t32-,33+/m0/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 522.66 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 92985333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).