methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate

C27H26F3NO3 — CID 70989715

IUPACmethyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Cc2ccc(C(F)(F)F)cc2CNC2Cc3ccccc3[C@@H]2O)c1
InChIInChI=1S/C27H26F3NO3/c1-34-25(32)13-18-6-4-5-17(11-18)12-19-9-10-22(27(28,29)30)14-21(19)16-31-24-15-20-7-2-3-8-23(20)26(24)33/h2-11,14,24,26,31,33H,12-13,15-16H2,1H3/t24?,26-/m0/s1
InChIKeyFTLGBWAKSPFUGL-JKGBFCRXSA-N
MW469.50 g/mol
LogP4.76
Rot. Bonds7

About methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate

methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate (PubChem CID 70989715) has the molecular formula C27H26F3NO3 and a molecular weight of 469.50 g/mol. Its IUPAC name is methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate
PubChem CID70989715
Molecular FormulaC27H26F3NO3
Molecular Weight469.50 g/mol
Exact Mass469.19
IUPAC Namemethyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Cc2ccc(C(F)(F)F)cc2CNC2Cc3ccccc3[C@@H]2O)c1
InChIInChI=1S/C27H26F3NO3/c1-34-25(32)13-18-6-4-5-17(11-18)12-19-9-10-22(27(28,29)30)14-21(19)16-31-24-15-20-7-2-3-8-23(20)26(24)33/h2-11,14,24,26,31,33H,12-13,15-16H2,1H3/t24?,26-/m0/s1
InChIKeyFTLGBWAKSPFUGL-JKGBFCRXSA-N
XLogP4.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[3-[2-[[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-fluorophenyl]acetate
CID 66891171
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl 2-[3-[2-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-sulfanylphenoxy]phenyl]acetate
CID 163982568
N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-(4-methoxyphenyl)acetamide
CID 71913320
N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-2-(4-methoxyphenyl)acetamide
CID 97063534
methyl 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66891382
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 173335814
methyl 2-[4-hydroxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 67105870
2-[[2-(3-ethylphenyl)acetyl]amino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 167813182
N-(2-chloro-2,3-dihydro-1H-inden-1-yl)-2-(3-fluorophenyl)acetamide
CID 114302053
methyl 2-[3-chloro-4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]phenyl]acetate
CID 69212841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate (CID 70989715) is methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate is COC(=O)Cc1cccc(Cc2ccc(C(F)(F)F)cc2CNC2Cc3ccccc3[C@@H]2O)c1.
What is the InChIKey of methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate?
The InChIKey is FTLGBWAKSPFUGL-JKGBFCRXSA-N. The full InChI is InChI=1S/C27H26F3NO3/c1-34-25(32)13-18-6-4-5-17(11-18)12-19-9-10-22(27(28,29)30)14-21(19)16-31-24-15-20-7-2-3-8-23(20)26(24)33/h2-11,14,24,26,31,33H,12-13,15-16H2,1H3/t24?,26-/m0/s1.
What are the key properties of methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate?
methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate has a molecular weight of 469.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-[[[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]amino]methyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]acetate is sourced from PubChem (CID 70989715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).