N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C18H16F2N2O4 — CID 40813476

IUPACN-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H](NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2N2O4/c1-10(11-2-4-13(19)14(20)6-11)22-17(23)8-21-18(24)12-3-5-15-16(7-12)26-9-25-15/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,23)/t10-/m0/s1
InChIKeyDLRBYOIIDWSFGY-JTQLQIEISA-N
MW362.33 g/mol
LogP2.30
Rot. Bonds5

About N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 40813476) has the molecular formula C18H16F2N2O4 and a molecular weight of 362.33 g/mol. Its IUPAC name is N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID40813476
Molecular FormulaC18H16F2N2O4
Molecular Weight362.33 g/mol
Exact Mass362.11
IUPAC NameN-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H](NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(F)c(F)c1
InChIInChI=1S/C18H16F2N2O4/c1-10(11-2-4-13(19)14(20)6-11)22-17(23)8-21-18(24)12-3-5-15-16(7-12)26-9-25-15/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,23)/t10-/m0/s1
InChIKeyDLRBYOIIDWSFGY-JTQLQIEISA-N
XLogP2.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[1-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17427302
N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 41176986
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
N-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 18163065
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 27516317
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7882937
N-[2-[1-(3,4-difluorophenyl)ethylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 18112632
N-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376473
N-[2-[(3,4-difluorophenyl)methyl-methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55557440
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
N-[2-[1-(3,4-difluorophenyl)ethylamino]-2-oxoethyl]-2,4-difluorobenzamide
CID 24594828
N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 29304311

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 40813476) is N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is C[C@H](NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccc(F)c(F)c1.
What is the InChIKey of N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DLRBYOIIDWSFGY-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F2N2O4/c1-10(11-2-4-13(19)14(20)6-11)22-17(23)8-21-18(24)12-3-5-15-16(7-12)26-9-25-15/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,23)/t10-/m0/s1.
What are the key properties of N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 362.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 40813476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).