(2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

C20H32F2N2O3 — CID 97272583

IUPAC(2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CN2CCC(F)(F)CC2)ccc1OC[C@@H](O)CN(C)C(C)C
InChIInChI=1S/C20H32F2N2O3/c1-15(2)23(3)13-17(25)14-27-18-6-5-16(11-19(18)26-4)12-24-9-7-20(21,22)8-10-24/h5-6,11,15,17,25H,7-10,12-14H2,1-4H3/t17-/m0/s1
InChIKeyHDUCKWAYGORIAE-KRWDZBQOSA-N
MW386.48 g/mol
LogP3.01
Rot. Bonds9

About (2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

(2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (PubChem CID 97272583) has the molecular formula C20H32F2N2O3 and a molecular weight of 386.48 g/mol. Its IUPAC name is (2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
PubChem CID97272583
Molecular FormulaC20H32F2N2O3
Molecular Weight386.48 g/mol
Exact Mass386.24
IUPAC Name(2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
SMILESCOc1cc(CN2CCC(F)(F)CC2)ccc1OC[C@@H](O)CN(C)C(C)C
InChIInChI=1S/C20H32F2N2O3/c1-15(2)23(3)13-17(25)14-27-18-6-5-16(11-19(18)26-4)12-24-9-7-20(21,22)8-10-24/h5-6,11,15,17,25H,7-10,12-14H2,1-4H3/t17-/m0/s1
InChIKeyHDUCKWAYGORIAE-KRWDZBQOSA-N
XLogP3.01
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[4-(hydroxymethyl)-4-methylpiperidin-1-yl]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 72941374
(2R)-1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97273502
1-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337
(2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97269328
(2R)-1-[4-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97275346
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
(2S)-1-[2-methoxy-5-[[4-(3-methoxypropyl)piperidin-1-yl]methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 26392566
(2R)-1-[2-methoxy-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 28953775
4-[[3-[(2R)-2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]-4-methoxyphenyl]methyl]piperazin-2-one
CID 97268549
(2S)-1-[cyclohexyl(methyl)amino]-3-[2-methoxy-4-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97279782
1-(diethylamino)-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol
CID 45242296
4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine
CID 77098042

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol (CID 97272583) is (2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is COc1cc(CN2CCC(F)(F)CC2)ccc1OC[C@@H](O)CN(C)C(C)C.
What is the InChIKey of (2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
The InChIKey is HDUCKWAYGORIAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32F2N2O3/c1-15(2)23(3)13-17(25)14-27-18-6-5-16(11-19(18)26-4)12-24-9-7-20(21,22)8-10-24/h5-6,11,15,17,25H,7-10,12-14H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol?
(2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol has a molecular weight of 386.48 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol is sourced from PubChem (CID 97272583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).