N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide

C28H30F2N2O3 — CID 91088733

IUPACN-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide
SMILESCCOCCCNCc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3F)cc1F)[C@H](O)C2
InChIInChI=1S/C28H30F2N2O3/c1-2-35-13-5-12-31-17-18-8-9-20-16-26(33)27(23(20)14-18)32-28(34)22-11-10-19(15-25(22)30)21-6-3-4-7-24(21)29/h3-4,6-11,14-15,26-27,31,33H,2,5,12-13,16-17H2,1H3,(H,32,34)/t26-,27-/m1/s1
InChIKeySQRAXIZTPIXVOZ-KAYWLYCHSA-N
MW480.56 g/mol
LogP4.54
Rot. Bonds10

About N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide

N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide (PubChem CID 91088733) has the molecular formula C28H30F2N2O3 and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide
PubChem CID91088733
Molecular FormulaC28H30F2N2O3
Molecular Weight480.56 g/mol
Exact Mass480.22
IUPAC NameN-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide
SMILESCCOCCCNCc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3F)cc1F)[C@H](O)C2
InChIInChI=1S/C28H30F2N2O3/c1-2-35-13-5-12-31-17-18-8-9-20-16-26(33)27(23(20)14-18)32-28(34)22-11-10-19(15-25(22)30)21-6-3-4-7-24(21)29/h3-4,6-11,14-15,26-27,31,33H,2,5,12-13,16-17H2,1H3,(H,32,34)/t26-,27-/m1/s1
InChIKeySQRAXIZTPIXVOZ-KAYWLYCHSA-N
XLogP4.54
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-methylphenyl)benzamide
CID 91534901
N-[(1R,2R)-6-[[2-(benzimidazol-1-yl)ethylamino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
CID 91432606
N-[(2R)-6-[[2-ethoxyethyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
CID 91141844
4-[(2-ethoxyethylamino)methyl]-2-fluorobenzoic acid
CID 106699446
4-bromo-N-(3-ethoxypropyl)-2-fluorobenzamide
CID 24691532
2-fluoro-4-hydroxy-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 107677059
N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]-3-ethoxypropan-1-amine
CID 84753248
5-[(3-ethoxypropylamino)methyl]-2-fluoro-N,N-dimethylaniline
CID 84747186
5-chloro-2-fluoro-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103816845
2-chloro-N-[3-[(3-ethoxypropylamino)methyl]phenyl]benzamide
CID 27654549
2-ethoxy-4-[(3-ethoxypropylamino)methyl]-N,N-dimethylaniline
CID 84749569
ethane;2-[[6-[[3-ethoxypropyl(ethyl)amino]methyl]-2,3-dihydro-1H-inden-1-yl]amino]-1-(2-fluoro-4-phenylphenyl)ethanone
CID 142992455

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide?
The IUPAC name of N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide (CID 91088733) is N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide.
What is the SMILES notation for N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide?
The canonical SMILES for N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide is CCOCCCNCc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3F)cc1F)[C@H](O)C2.
What is the InChIKey of N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide?
The InChIKey is SQRAXIZTPIXVOZ-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H30F2N2O3/c1-2-35-13-5-12-31-17-18-8-9-20-16-26(33)27(23(20)14-18)32-28(34)22-11-10-19(15-25(22)30)21-6-3-4-7-24(21)29/h3-4,6-11,14-15,26-27,31,33H,2,5,12-13,16-17H2,1H3,(H,32,34)/t26-,27-/m1/s1.
What are the key properties of N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide?
N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide has a molecular weight of 480.56 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide is sourced from PubChem (CID 91088733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).