1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol

C24H36F2N2O3 — CID 175646314

IUPAC1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol
SMILESCOc1ccc(CN2C[C@H]3CCCC[C@H]3C2)cc1OCC(O)CN1CCC(F)(F)CC1
InChIInChI=1S/C24H36F2N2O3/c1-30-22-7-6-18(13-28-14-19-4-2-3-5-20(19)15-28)12-23(22)31-17-21(29)16-27-10-8-24(25,26)9-11-27/h6-7,12,19-21,29H,2-5,8-11,13-17H2,1H3/t19-,20+,21?
InChIKeyUNVMCDNCGWWXSF-WCRBZPEASA-N
MW438.56 g/mol
LogP3.79
Rot. Bonds8

About 1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol

1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol (PubChem CID 175646314) has the molecular formula C24H36F2N2O3 and a molecular weight of 438.56 g/mol. Its IUPAC name is 1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol
PubChem CID175646314
Molecular FormulaC24H36F2N2O3
Molecular Weight438.56 g/mol
Exact Mass438.27
IUPAC Name1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol
SMILESCOc1ccc(CN2C[C@H]3CCCC[C@H]3C2)cc1OCC(O)CN1CCC(F)(F)CC1
InChIInChI=1S/C24H36F2N2O3/c1-30-22-7-6-18(13-28-14-19-4-2-3-5-20(19)15-28)12-23(22)31-17-21(29)16-27-10-8-24(25,26)9-11-27/h6-7,12,19-21,29H,2-5,8-11,13-17H2,1H3/t19-,20+,21?
InChIKeyUNVMCDNCGWWXSF-WCRBZPEASA-N
XLogP3.79
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol with MolForge

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Related Compounds

1-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337
1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol
CID 172663378
1-[3-[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidine-4-carbonitrile
CID 175643732
1-[[3-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]azetidin-3-ol
CID 97272327
1-[[3-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-methoxyphenyl]methyl]piperidine-4-carboxamide
CID 97278013
1-[2-methoxy-5-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methyl]phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 172657582
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[(4-propan-2-ylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 28957254
1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175642732
(2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97272583
(2R)-1-[5-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277129
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol (CID 175646314) is 1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol is COc1ccc(CN2C[C@H]3CCCC[C@H]3C2)cc1OCC(O)CN1CCC(F)(F)CC1.
What is the InChIKey of 1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol?
The InChIKey is UNVMCDNCGWWXSF-WCRBZPEASA-N. The full InChI is InChI=1S/C24H36F2N2O3/c1-30-22-7-6-18(13-28-14-19-4-2-3-5-20(19)15-28)12-23(22)31-17-21(29)16-27-10-8-24(25,26)9-11-27/h6-7,12,19-21,29H,2-5,8-11,13-17H2,1H3/t19-,20+,21?.
What are the key properties of 1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol?
1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol has a molecular weight of 438.56 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 175646314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).