(2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane

C36H36F4N2O — CID 159775830

IUPAC(2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane
SMILESC.C[C@@H](C(=O)N(Cc1ccccc1F)C1Cc2ccccc2C1)N1CCc2ccccc2[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C35H32F4N2O.CH4/c1-23(34(42)41(22-27-13-5-9-17-32(27)36)28-20-25-11-2-3-12-26(25)21-28)40-19-18-24-10-4-6-14-29(24)33(40)30-15-7-8-16-31(30)35(37,38)39;/h2-17,23,28,33H,18-22H2,1H3;1H4/t23-,33+;/m0./s1
InChIKeyNGSNJYTYRAFCTO-REYRTBPRSA-N
MW588.69 g/mol
LogP8.01
Rot. Bonds6

About (2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane

(2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane (PubChem CID 159775830) has the molecular formula C36H36F4N2O and a molecular weight of 588.69 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane
PubChem CID159775830
Molecular FormulaC36H36F4N2O
Molecular Weight588.69 g/mol
Exact Mass588.28
IUPAC Name(2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane
SMILESC.C[C@@H](C(=O)N(Cc1ccccc1F)C1Cc2ccccc2C1)N1CCc2ccccc2[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C35H32F4N2O.CH4/c1-23(34(42)41(22-27-13-5-9-17-32(27)36)28-20-25-11-2-3-12-26(25)21-28)40-19-18-24-10-4-6-14-29(24)33(40)30-15-7-8-16-31(30)35(37,38)39;/h2-17,23,28,33H,18-22H2,1H3;1H4/t23-,33+;/m0./s1
InChIKeyNGSNJYTYRAFCTO-REYRTBPRSA-N
XLogP8.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane?
The IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane (CID 159775830) is (2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane?
The canonical SMILES for (2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane is C.C[C@@H](C(=O)N(Cc1ccccc1F)C1Cc2ccccc2C1)N1CCc2ccccc2[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane?
The InChIKey is NGSNJYTYRAFCTO-REYRTBPRSA-N. The full InChI is InChI=1S/C35H32F4N2O.CH4/c1-23(34(42)41(22-27-13-5-9-17-32(27)36)28-20-25-11-2-3-12-26(25)21-28)40-19-18-24-10-4-6-14-29(24)33(40)30-15-7-8-16-31(30)35(37,38)39;/h2-17,23,28,33H,18-22H2,1H3;1H4/t23-,33+;/m0./s1.
What are the key properties of (2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane?
(2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane has a molecular weight of 588.69 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1H-inden-2-yl)-N-[(2-fluorophenyl)methyl]-2-[(1R)-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propanamide;methane is sourced from PubChem (CID 159775830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).