N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid

C28H36F4N2O7 — CID 169428108

IUPACN-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OCCC(=O)N[C@H](CN2CC[C@@H](F)C2)[C@H](O)c2ccc(OC(C)C)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35FN2O5.C2HF3O2/c1-18(2)34-23-6-4-19(5-7-23)26(31)24(17-29-14-12-20(27)16-29)28-25(30)13-15-33-22-10-8-21(32-3)9-11-22;3-2(4,5)1(6)7/h4-11,18,20,24,26,31H,12-17H2,1-3H3,(H,28,30);(H,6,7)/t20-,24-,26-;/m1./s1
InChIKeyVCGYOIPXYLRHHJ-JTRPIQGTSA-N
MW588.60 g/mol
LogP4.15
Rot. Bonds12

About N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid

N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 169428108) has the molecular formula C28H36F4N2O7 and a molecular weight of 588.60 g/mol. Its IUPAC name is N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid
PubChem CID169428108
Molecular FormulaC28H36F4N2O7
Molecular Weight588.60 g/mol
Exact Mass588.25
IUPAC NameN-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OCCC(=O)N[C@H](CN2CC[C@@H](F)C2)[C@H](O)c2ccc(OC(C)C)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35FN2O5.C2HF3O2/c1-18(2)34-23-6-4-19(5-7-23)26(31)24(17-29-14-12-20(27)16-29)28-25(30)13-15-33-22-10-8-21(32-3)9-11-22;3-2(4,5)1(6)7/h4-11,18,20,24,26,31H,12-17H2,1-3H3,(H,28,30);(H,6,7)/t20-,24-,26-;/m1./s1
InChIKeyVCGYOIPXYLRHHJ-JTRPIQGTSA-N
XLogP4.15
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.60
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2R)-1-(4-but-3-en-2-yloxyphenyl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-chlorophenoxy)propanamide
CID 143865884
N-[(1R,2R)-1-hydroxy-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide;2,2,2-trifluoroacetic acid
CID 169431433
N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide
CID 59530657
N-[(1R,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59530862
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 59531065
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide;molecular hydrogen
CID 157168753
N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59531004
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 162544695
N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 90159878
N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide
CID 59531199
[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid
CID 68513118
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylpyrrolidin-1-yl)-1-hydroxypropan-2-yl]-3-(4-methoxyphenoxy)propanamide;methane
CID 158630462

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid (CID 169428108) is N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid is COc1ccc(OCCC(=O)N[C@H](CN2CC[C@@H](F)C2)[C@H](O)c2ccc(OC(C)C)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VCGYOIPXYLRHHJ-JTRPIQGTSA-N. The full InChI is InChI=1S/C26H35FN2O5.C2HF3O2/c1-18(2)34-23-6-4-19(5-7-23)26(31)24(17-29-14-12-20(27)16-29)28-25(30)13-15-33-22-10-8-21(32-3)9-11-22;3-2(4,5)1(6)7/h4-11,18,20,24,26,31H,12-17H2,1-3H3,(H,28,30);(H,6,7)/t20-,24-,26-;/m1./s1.
What are the key properties of N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid?
N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.60 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxy-1-(4-propan-2-yloxyphenyl)propan-2-yl]-3-(4-methoxyphenoxy)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169428108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).