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

C32H31FN2O2 — CID 91118648

IUPAC2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
SMILESCC(CNCc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1F)[C@H](O)C2)c1ccccc1
InChIInChI=1S/C32H31FN2O2/c1-21(23-8-4-2-5-9-23)19-34-20-22-12-13-26-18-30(36)31(28(26)16-22)35-32(37)27-15-14-25(17-29(27)33)24-10-6-3-7-11-24/h2-17,21,30-31,34,36H,18-20H2,1H3,(H,35,37)/t21?,30-,31-/m1/s1
InChIKeyJOIHNFAACLHFIO-XPJQZPEXSA-N
MW494.61 g/mol
LogP5.77
Rot. Bonds8

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

2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (PubChem CID 91118648) 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-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
PubChem CID91118648
Molecular FormulaC32H31FN2O2
Molecular Weight494.61 g/mol
Exact Mass494.24
IUPAC Name2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
SMILESCC(CNCc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1F)[C@H](O)C2)c1ccccc1
InChIInChI=1S/C32H31FN2O2/c1-21(23-8-4-2-5-9-23)19-34-20-22-12-13-26-18-30(36)31(28(26)16-22)35-32(37)27-15-14-25(17-29(27)33)24-10-6-3-7-11-24/h2-17,21,30-31,34,36H,18-20H2,1H3,(H,35,37)/t21?,30-,31-/m1/s1
InChIKeyJOIHNFAACLHFIO-XPJQZPEXSA-N
XLogP5.77
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 ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide with MolForge

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Related Compounds

N,N-Bis(2-hydroxy-1-indanyl)-2,6-diphenylmethyl-4-hydroxy-1,7-heptandiamide
CID 5482936
(2R,4S)-2-benzyl-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 5482397
(2R,4S)-2-benzyl-5-[(3R,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 15954108
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
(4S,2R)-N-((1S,2R)-2-Hydroxyindanyl)-5-[(3S,5R)-3-({3-[N-(2-morpholin-4-ylethyl)carbamoyl]phenyl}methyl)-2-oxo-5-benzylpyrrolidinyl]-4-hydroxy-2-benzylpentanamide
CID 16075426
(R)-2-Biphenyl-4-ylmethyl-N*4*-hydroxy-N*1*-((1S,2R)-2-hydroxy-indan-1-yl)-succinamide
CID 44265485
(2R,4S)-2-[(4-benzylphenyl)methyl]-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 23644610
(2R,4S)-2-benzyl-5-[(3S,5R)-3-benzyl-5-[(4-benzylphenyl)methyl]-2-oxopyrrolidin-1-yl]-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 23644800
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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The IUPAC name of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (CID 91118648) is 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-phenylpropylamino)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-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The canonical SMILES for 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is CC(CNCc1ccc2c(c1)[C@@H](NC(=O)c1ccc(-c3ccccc3)cc1F)[C@H](O)C2)c1ccccc1.
What is the InChIKey of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The InChIKey is JOIHNFAACLHFIO-XPJQZPEXSA-N. The full InChI is InChI=1S/C32H31FN2O2/c1-21(23-8-4-2-5-9-23)19-34-20-22-12-13-26-18-30(36)31(28(26)16-22)35-32(37)27-15-14-25(17-29(27)33)24-10-6-3-7-11-24/h2-17,21,30-31,34,36H,18-20H2,1H3,(H,35,37)/t21?,30-,31-/m1/s1.
What are the key properties of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
2-fluoro-N-[(1R,2R)-2-hydroxy-6-[(2-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide has a molecular weight of 494.61 g/mol, XLogP of 5.77, 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-phenylpropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is sourced from PubChem (CID 91118648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).