1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

C22H18F5NO4 — CID 121301346

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1CC(CF)(CF)Oc2cc(F)ccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C22H18F5NO4/c23-10-20(11-24)9-15(14-3-2-13(25)8-17(14)30-20)28-19(29)21(5-6-21)12-1-4-16-18(7-12)32-22(26,27)31-16/h1-4,7-8,15H,5-6,9-11H2,(H,28,29)/t15-/m1/s1
InChIKeyILIVMFBUBOLGDH-OAHLLOKOSA-N
MW455.38 g/mol
LogP4.50
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 121301346) has the molecular formula C22H18F5NO4 and a molecular weight of 455.38 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
PubChem CID121301346
Molecular FormulaC22H18F5NO4
Molecular Weight455.38 g/mol
Exact Mass455.12
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESO=C(N[C@@H]1CC(CF)(CF)Oc2cc(F)ccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C22H18F5NO4/c23-10-20(11-24)9-15(14-3-2-13(25)8-17(14)30-20)28-19(29)21(5-6-21)12-1-4-16-18(7-12)32-22(26,27)31-16/h1-4,7-8,15H,5-6,9-11H2,(H,28,29)/t15-/m1/s1
InChIKeyILIVMFBUBOLGDH-OAHLLOKOSA-N
XLogP4.50
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 121301346) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is O=C(N[C@@H]1CC(CF)(CF)Oc2cc(F)ccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The InChIKey is ILIVMFBUBOLGDH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H18F5NO4/c23-10-20(11-24)9-15(14-3-2-13(25)8-17(14)30-20)28-19(29)21(5-6-21)12-1-4-16-18(7-12)32-22(26,27)31-16/h1-4,7-8,15H,5-6,9-11H2,(H,28,29)/t15-/m1/s1.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 455.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 121301346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).