[(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate

C39H48F2N2O5 — CID 155766606

IUPAC[(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate
SMILESCOc1cc(OCc2cccc(-c3cccc(OCCCN4CCC(F)(F)C4)c3C)c2C)c2c(c1CN1CCCC[C@H]1OC=O)CCC2
InChIInChI=1S/C39H48F2N2O5/c1-27-29(10-6-11-30(27)31-12-8-15-35(28(31)2)46-21-9-18-42-20-17-39(40,41)25-42)24-47-37-22-36(45-3)34(32-13-7-14-33(32)37)23-43-19-5-4-16-38(43)48-26-44/h6,8,10-12,15,22,26,38H,4-5,7,9,13-14,16-21,23-25H2,1-3H3/t38-/m1/s1
InChIKeyQXCFSJBYCRGQJR-KXQOOQHDSA-N
MW662.82 g/mol
LogP7.64
Rot. Bonds14

About [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate

[(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate (PubChem CID 155766606) has the molecular formula C39H48F2N2O5 and a molecular weight of 662.82 g/mol. Its IUPAC name is [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate.

Molecular Properties

Compound Name[(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate
PubChem CID155766606
Molecular FormulaC39H48F2N2O5
Molecular Weight662.82 g/mol
Exact Mass662.35
IUPAC Name[(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate
SMILESCOc1cc(OCc2cccc(-c3cccc(OCCCN4CCC(F)(F)C4)c3C)c2C)c2c(c1CN1CCCC[C@H]1OC=O)CCC2
InChIInChI=1S/C39H48F2N2O5/c1-27-29(10-6-11-30(27)31-12-8-15-35(28(31)2)46-21-9-18-42-20-17-39(40,41)25-42)24-47-37-22-36(45-3)34(32-13-7-14-33(32)37)23-43-19-5-4-16-38(43)48-26-44/h6,8,10-12,15,22,26,38H,4-5,7,9,13-14,16-21,23-25H2,1-3H3/t38-/m1/s1
InChIKeyQXCFSJBYCRGQJR-KXQOOQHDSA-N
XLogP7.64
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.82
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate with MolForge

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Related Compounds

1-[[7-[[3-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indol-4-yl]-2-methylphenyl]methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid
CID 139489865
1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid
CID 175600831
N-[2-[[7-[[1-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methylamino]ethyl]acetamide
CID 139489860
5-[[5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[2-hydroxyethyl(3-methoxypropyl)amino]methyl]-4-methylphenoxy]methyl]pyridine-3-carbonitrile
CID 129049854
5-[(5-fluoro-3-pyridinyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-4-carbaldehyde;(2S)-1-[[5-[(5-fluoro-3-pyridinyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid;5-hydroxy-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-4-carbaldehyde
CID 161365276
1-[[5-chloro-2-[(3,5-difluorophenyl)methoxy]-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129046503
1-[[5-chloro-2-methoxy-4-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)spiro[2.2]pentane-2-carboxylic acid
CID 145296168
ethyl 2-[3-hydroxy-1-[3-[3-[3-(methoxymethyl)-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-yl]acetate
CID 129046332
(2S)-1-[[4-[[3-[3-[3-[3-(carboxymethyl)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129020449
(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-[3-(2,6-diazaspiro[3.4]octan-6-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 139502058
5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde
CID 153342975
7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile
CID 139491373

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate?
The IUPAC name of [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate (CID 155766606) is [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate.
What is the SMILES notation for [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate?
The canonical SMILES for [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate is COc1cc(OCc2cccc(-c3cccc(OCCCN4CCC(F)(F)C4)c3C)c2C)c2c(c1CN1CCCC[C@H]1OC=O)CCC2.
What is the InChIKey of [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate?
The InChIKey is QXCFSJBYCRGQJR-KXQOOQHDSA-N. The full InChI is InChI=1S/C39H48F2N2O5/c1-27-29(10-6-11-30(27)31-12-8-15-35(28(31)2)46-21-9-18-42-20-17-39(40,41)25-42)24-47-37-22-36(45-3)34(32-13-7-14-33(32)37)23-43-19-5-4-16-38(43)48-26-44/h6,8,10-12,15,22,26,38H,4-5,7,9,13-14,16-21,23-25H2,1-3H3/t38-/m1/s1.
What are the key properties of [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate?
[(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate has a molecular weight of 662.82 g/mol, XLogP of 7.64, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[7-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-methoxy-2,3-dihydro-1H-inden-4-yl]methyl]piperidin-2-yl] formate is sourced from PubChem (CID 155766606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).