1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

C22H28FNO4 — CID 31300034

IUPAC1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@H](O)CN[C@@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C22H28FNO4/c1-14(2)22(16-5-8-18(23)9-6-16)24-12-19(26)13-28-20-10-7-17(15(3)25)11-21(20)27-4/h5-11,14,19,22,24,26H,12-13H2,1-4H3/t19-,22-/m1/s1
InChIKeyROBYMTKAGZZBHR-DENIHFKCSA-N
MW389.47 g/mol
LogP3.76
Rot. Bonds10

About 1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (PubChem CID 31300034) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
PubChem CID31300034
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC Name1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@H](O)CN[C@@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C22H28FNO4/c1-14(2)22(16-5-8-18(23)9-6-16)24-12-19(26)13-28-20-10-7-17(15(3)25)11-21(20)27-4/h5-11,14,19,22,24,26H,12-13H2,1-4H3/t19-,22-/m1/s1
InChIKeyROBYMTKAGZZBHR-DENIHFKCSA-N
XLogP3.76
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone with MolForge

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Related Compounds

1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 8890826
1-[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 6973191
4-(difluoromethoxy)-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methoxybenzamide
CID 46828402
1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 8741288
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutanamide
CID 103914023
3-(4-acetyl-2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537568
1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone
CID 64759126
1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone
CID 8009768
N'-[2-(4-acetyl-2-methoxyphenoxy)acetyl]-4-fluorobenzohydrazide
CID 7946052
[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium
CID 2550581
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]ethanone
CID 109414325

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (CID 31300034) is 1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OC[C@H](O)CN[C@@H](c1ccc(F)cc1)C(C)C.
What is the InChIKey of 1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is ROBYMTKAGZZBHR-DENIHFKCSA-N. The full InChI is InChI=1S/C22H28FNO4/c1-14(2)22(16-5-8-18(23)9-6-16)24-12-19(26)13-28-20-10-7-17(15(3)25)11-21(20)27-4/h5-11,14,19,22,24,26H,12-13H2,1-4H3/t19-,22-/m1/s1.
What are the key properties of 1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 389.47 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 31300034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).