2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide

C21H20F2N2O4 — CID 71768310

IUPAC2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CCNC(=O)c1ccc2c(c1)OC(F)(F)O2)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C21H20F2N2O4/c22-21(23)28-17-9-8-14(12-18(17)29-21)20(27)24-11-10-19(26)25-16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16H,3,5,7,10-11H2,(H,24,27)(H,25,26)/t16-/m1/s1
InChIKeyDUWZLKSJDBFXQH-MRXNPFEDSA-N
MW402.40 g/mol
LogP3.32
Rot. Bonds5

About 2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide

2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 71768310) has the molecular formula C21H20F2N2O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide
PubChem CID71768310
Molecular FormulaC21H20F2N2O4
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(CCNC(=O)c1ccc2c(c1)OC(F)(F)O2)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C21H20F2N2O4/c22-21(23)28-17-9-8-14(12-18(17)29-21)20(27)24-11-10-19(26)25-16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16H,3,5,7,10-11H2,(H,24,27)(H,25,26)/t16-/m1/s1
InChIKeyDUWZLKSJDBFXQH-MRXNPFEDSA-N
XLogP3.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide (CID 71768310) is 2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide is O=C(CCNC(=O)c1ccc2c(c1)OC(F)(F)O2)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of 2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DUWZLKSJDBFXQH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20F2N2O4/c22-21(23)28-17-9-8-14(12-18(17)29-21)20(27)24-11-10-19(26)25-16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,8-9,12,16H,3,5,7,10-11H2,(H,24,27)(H,25,26)/t16-/m1/s1.
What are the key properties of 2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide?
2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 402.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71768310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).