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

C32H31FN2O2 — CID 91001214

IUPAC2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(4-methylphenyl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
SMILESCc1ccc(CCNCc2ccc3c(c2)[C@@H](NC(=O)c2ccc(-c4ccccc4)cc2F)[C@H](O)C3)cc1
InChIInChI=1S/C32H31FN2O2/c1-21-7-9-22(10-8-21)15-16-34-20-23-11-12-26-19-30(36)31(28(26)17-23)35-32(37)27-14-13-25(18-29(27)33)24-5-3-2-4-6-24/h2-14,17-18,30-31,34,36H,15-16,19-20H2,1H3,(H,35,37)/t30-,31-/m1/s1
InChIKeyQPYFTKVNOLRTCQ-FIRIVFDPSA-N
MW494.61 g/mol
LogP5.52
Rot. Bonds8

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

2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(4-methylphenyl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (PubChem CID 91001214) has the molecular formula C32H31FN2O2 and a molecular weight of 494.61 g/mol. Its IUPAC name is 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(4-methylphenyl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(4-methylphenyl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
PubChem CID91001214
Molecular FormulaC32H31FN2O2
Molecular Weight494.61 g/mol
Exact Mass494.24
IUPAC Name2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(4-methylphenyl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
SMILESCc1ccc(CCNCc2ccc3c(c2)[C@@H](NC(=O)c2ccc(-c4ccccc4)cc2F)[C@H](O)C3)cc1
InChIInChI=1S/C32H31FN2O2/c1-21-7-9-22(10-8-21)15-16-34-20-23-11-12-26-19-30(36)31(28(26)17-23)35-32(37)27-14-13-25(18-29(27)33)24-5-3-2-4-6-24/h2-14,17-18,30-31,34,36H,15-16,19-20H2,1H3,(H,35,37)/t30-,31-/m1/s1
InChIKeyQPYFTKVNOLRTCQ-FIRIVFDPSA-N
XLogP5.52
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-Bis(2-hydroxy-1-indanyl)-2,6-diphenylmethyl-4-hydroxy-1,7-heptandiamide
CID 5482936
3-[(1-{4-[N-((1S,2R)-2-Hydroxyindanyl)carbamoyl](2S,4R)-2-hydroxy-5-phenylpentyl}(3S,5R)-2-oxo-5-benzylpyrrolidin-3-yl)methyl]benzamide
CID 11399540
(4S,2R)-N-((1S,2R)-2-Hydroxyindanyl)-5-{(3S,5R)-3-[(3-{N-[2-(2-hydroxyethoxy)ethyl]carbamoyl}phenyl)methyl]-2-oxo-5-benzylpyrrolidinyl}-4-hydroxy-2-benzylpentanamide
CID 16075425
Carbinol, 18b
CID 59968725
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 44358792
3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]benzamide
CID 44395215
(2R,4S)-5-[(3S,5R)-3-[[3-(2-amino-2-oxoethyl)phenyl]methyl]-5-benzyl-2-oxopyrrolidin-1-yl]-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 44395217
3-[[(3S,5R)-5-benzyl-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-oxopyrrolidin-3-yl]methyl]-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 44395218
1-N-[(2S,3R)-4-(2,3-dihydro-1H-inden-1-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10143073
1-(S)-(N'-(3,5-Difluorophenylacetyl)-L-alaninyl)amino-2-(R)-indanol
CID 10177403
(2R)-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[4-(3-propan-2-ylphenyl)phenyl]methyl]butanediamide
CID 44265401
(2R)-N'-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[4-(2-methylphenyl)phenyl]methyl]butanediamide
CID 44265480

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(4-methylphenyl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The IUPAC name of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(4-methylphenyl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (CID 91001214) is 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(4-methylphenyl)ethylamino]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-(4-methylphenyl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The canonical SMILES for 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(4-methylphenyl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is Cc1ccc(CCNCc2ccc3c(c2)[C@@H](NC(=O)c2ccc(-c4ccccc4)cc2F)[C@H](O)C3)cc1.
What is the InChIKey of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(4-methylphenyl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The InChIKey is QPYFTKVNOLRTCQ-FIRIVFDPSA-N. The full InChI is InChI=1S/C32H31FN2O2/c1-21-7-9-22(10-8-21)15-16-34-20-23-11-12-26-19-30(36)31(28(26)17-23)35-32(37)27-14-13-25(18-29(27)33)24-5-3-2-4-6-24/h2-14,17-18,30-31,34,36H,15-16,19-20H2,1H3,(H,35,37)/t30-,31-/m1/s1.
What are the key properties of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(4-methylphenyl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(4-methylphenyl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide has a molecular weight of 494.61 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(4-methylphenyl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is sourced from PubChem (CID 91001214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).