N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide

C23H23F5N2O4 — CID 70274928

IUPACN-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N[C@@H](Cc1ccc2c(c1)OC(F)(F)O2)CN1CCCC1
InChIInChI=1S/C23H23F5N2O4/c24-22(25,26)32-18-6-3-15(4-7-18)13-21(31)29-17(14-30-9-1-2-10-30)11-16-5-8-19-20(12-16)34-23(27,28)33-19/h3-8,12,17H,1-2,9-11,13-14H2,(H,29,31)/t17-/m0/s1
InChIKeyZORZOXDKXRUBHL-KRWDZBQOSA-N
MW486.44 g/mol
LogP4.27
Rot. Bonds8

About N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 70274928) has the molecular formula C23H23F5N2O4 and a molecular weight of 486.44 g/mol. Its IUPAC name is N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID70274928
Molecular FormulaC23H23F5N2O4
Molecular Weight486.44 g/mol
Exact Mass486.16
IUPAC NameN-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N[C@@H](Cc1ccc2c(c1)OC(F)(F)O2)CN1CCCC1
InChIInChI=1S/C23H23F5N2O4/c24-22(25,26)32-18-6-3-15(4-7-18)13-21(31)29-17(14-30-9-1-2-10-30)11-16-5-8-19-20(12-16)34-23(27,28)33-19/h3-8,12,17H,1-2,9-11,13-14H2,(H,29,31)/t17-/m0/s1
InChIKeyZORZOXDKXRUBHL-KRWDZBQOSA-N
XLogP4.27
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 70279089
N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 58336050
2-(4-chlorophenoxy)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 137419296
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 70919237
N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 67302576
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]cyclopentanecarboxamide
CID 70276500
[2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium
CID 162545595
N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide
CID 129295917
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide
CID 91094728
2-(2,3-dihydro-1H-inden-5-yl)-N-[(2S)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 51505108
N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 155092836
1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 70274928) is N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1ccc(OC(F)(F)F)cc1)N[C@@H](Cc1ccc2c(c1)OC(F)(F)O2)CN1CCCC1.
What is the InChIKey of N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is ZORZOXDKXRUBHL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23F5N2O4/c24-22(25,26)32-18-6-3-15(4-7-18)13-21(31)29-17(14-30-9-1-2-10-30)11-16-5-8-19-20(12-16)34-23(27,28)33-19/h3-8,12,17H,1-2,9-11,13-14H2,(H,29,31)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 486.44 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 70274928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).