N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C22H20BrF2NO4 — CID 121302322

IUPACN-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(N[C@H]1CCO[C@H](c2ccc(Br)cc2)C1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C22H20BrF2NO4/c23-15-4-1-13(2-5-15)18-12-16(7-10-28-18)26-20(27)21(8-9-21)14-3-6-17-19(11-14)30-22(24,25)29-17/h1-6,11,16,18H,7-10,12H2,(H,26,27)/t16-,18-/m0/s1
InChIKeyJYWWITOFOPZAHU-WMZOPIPTSA-N
MW480.31 g/mol
LogP4.84
Rot. Bonds4

About N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 121302322) has the molecular formula C22H20BrF2NO4 and a molecular weight of 480.31 g/mol. Its IUPAC name is N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID121302322
Molecular FormulaC22H20BrF2NO4
Molecular Weight480.31 g/mol
Exact Mass479.05
IUPAC NameN-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(N[C@H]1CCO[C@H](c2ccc(Br)cc2)C1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C22H20BrF2NO4/c23-15-4-1-13(2-5-15)18-12-16(7-10-28-18)26-20(27)21(8-9-21)14-3-6-17-19(11-14)30-22(24,25)29-17/h1-6,11,16,18H,7-10,12H2,(H,26,27)/t16-,18-/m0/s1
InChIKeyJYWWITOFOPZAHU-WMZOPIPTSA-N
XLogP4.84
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 121302322) is N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is O=C(N[C@H]1CCO[C@H](c2ccc(Br)cc2)C1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is JYWWITOFOPZAHU-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H20BrF2NO4/c23-15-4-1-13(2-5-15)18-12-16(7-10-28-18)26-20(27)21(8-9-21)14-3-6-17-19(11-14)30-22(24,25)29-17/h1-6,11,16,18H,7-10,12H2,(H,26,27)/t16-,18-/m0/s1.
What are the key properties of N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 480.31 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 121302322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).