(2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol

C22H27F2NO3 — CID 129426977

IUPAC(2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)CN(Cc1ccc(F)cc1F)C[C@H]1CCCO1
InChIInChI=1S/C22H27F2NO3/c1-16-5-2-3-7-22(16)28-15-19(26)13-25(14-20-6-4-10-27-20)12-17-8-9-18(23)11-21(17)24/h2-3,5,7-9,11,19-20,26H,4,6,10,12-15H2,1H3/t19-,20+/m0/s1
InChIKeyDCPXMBDCXUMFHI-VQTJNVASSA-N
MW391.46 g/mol
LogP3.69
Rot. Bonds9

About (2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol

(2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 129426977) has the molecular formula C22H27F2NO3 and a molecular weight of 391.46 g/mol. Its IUPAC name is (2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID129426977
Molecular FormulaC22H27F2NO3
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name(2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)CN(Cc1ccc(F)cc1F)C[C@H]1CCCO1
InChIInChI=1S/C22H27F2NO3/c1-16-5-2-3-7-22(16)28-15-19(26)13-25(14-20-6-4-10-27-20)12-17-8-9-18(23)11-21(17)24/h2-3,5,7-9,11,19-20,26H,4,6,10,12-15H2,1H3/t19-,20+/m0/s1
InChIKeyDCPXMBDCXUMFHI-VQTJNVASSA-N
XLogP3.69
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 129423114
(2R)-1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98688528
(2S)-1-[(5-methylfuran-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 129419545
(2R)-1-[(5-methylfuran-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161955
1-[(2,4-difluorophenyl)methyl-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46014219
1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
CID 46007511
(2R)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 129426025
1-[(2,4-difluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007941
(2R)-1-[(2-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129428443
(2R)-1-[(2,4-difluorophenyl)methyl-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99730494
(2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93099028
(2S)-1-[(2-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 129422627

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 129426977) is (2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@@H](O)CN(Cc1ccc(F)cc1F)C[C@H]1CCCO1.
What is the InChIKey of (2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is DCPXMBDCXUMFHI-VQTJNVASSA-N. The full InChI is InChI=1S/C22H27F2NO3/c1-16-5-2-3-7-22(16)28-15-19(26)13-25(14-20-6-4-10-27-20)12-17-8-9-18(23)11-21(17)24/h2-3,5,7-9,11,19-20,26H,4,6,10,12-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 391.46 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 129426977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).