2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide

C29H27FN2O2S — CID 91179224

IUPAC2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
SMILESO=C(N[C@@H]1c2cc(CNCCc3cccs3)ccc2C[C@H]1O)c1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C29H27FN2O2S/c30-26-16-21(20-5-2-1-3-6-20)10-11-24(26)29(34)32-28-25-15-19(8-9-22(25)17-27(28)33)18-31-13-12-23-7-4-14-35-23/h1-11,14-16,27-28,31,33H,12-13,17-18H2,(H,32,34)/t27-,28-/m1/s1
InChIKeySLYITIQVDWGOOB-VSGBNLITSA-N
MW486.61 g/mol
LogP5.27
Rot. Bonds8

About 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide

2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (PubChem CID 91179224) has the molecular formula C29H27FN2O2S and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
PubChem CID91179224
Molecular FormulaC29H27FN2O2S
Molecular Weight486.61 g/mol
Exact Mass486.18
IUPAC Name2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
SMILESO=C(N[C@@H]1c2cc(CNCCc3cccs3)ccc2C[C@H]1O)c1ccc(-c2ccccc2)cc1F
InChIInChI=1S/C29H27FN2O2S/c30-26-16-21(20-5-2-1-3-6-20)10-11-24(26)29(34)32-28-25-15-19(8-9-22(25)17-27(28)33)18-31-13-12-23-7-4-14-35-23/h1-11,14-16,27-28,31,33H,12-13,17-18H2,(H,32,34)/t27-,28-/m1/s1
InChIKeySLYITIQVDWGOOB-VSGBNLITSA-N
XLogP5.27
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.27
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-[6-(aminomethyl)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
CID 44216307
(2R*,3R*)-3-amino-1'-[(5-isopropyl-3-thienyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol
CID 56901608
N-[6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
CID 44216304
N-[6-[(1-benzothiophen-2-ylmethylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
CID 44216312
N-[(2R*,3R*)-1'-(2,3-difluorobenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide
CID 26274703
3-fluoro-N-[(2R*,3R*)-2-methoxy-1'-(3-thienylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide
CID 42274765
N-[(2R*,3R*)-2-methoxy-1'-(2,3,6-trifluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide
CID 42326270
N-[(2R*,3R*)-1'-(2,6-difluorobenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-thiophenecarboxamide
CID 42379197
N-[(2R*,3R*)-2-methoxy-1'-(2,3,6-trifluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-thiophenecarboxamide
CID 42448959
N-[(1R,2R)-6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
CID 11397079
N-[1-(3,5-difluorophenyl)-4-[[2-(2,2-dimethylpropyl)-5-(2-formylthiophen-3-yl)phenyl]methylamino]-3-hydroxybutan-2-yl]acetamide
CID 11497409
N-[4-[[2-(3-acetylthiophen-2-yl)-5-(2,2-dimethylpropyl)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11497578

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The IUPAC name of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (CID 91179224) is 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide.
What is the SMILES notation for 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The canonical SMILES for 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is O=C(N[C@@H]1c2cc(CNCCc3cccs3)ccc2C[C@H]1O)c1ccc(-c2ccccc2)cc1F.
What is the InChIKey of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The InChIKey is SLYITIQVDWGOOB-VSGBNLITSA-N. The full InChI is InChI=1S/C29H27FN2O2S/c30-26-16-21(20-5-2-1-3-6-20)10-11-24(26)29(34)32-28-25-15-19(8-9-22(25)17-27(28)33)18-31-13-12-23-7-4-14-35-23/h1-11,14-16,27-28,31,33H,12-13,17-18H2,(H,32,34)/t27-,28-/m1/s1.
What are the key properties of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide has a molecular weight of 486.61 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-thiophen-2-ylethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is sourced from PubChem (CID 91179224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).