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

C22H20F3NO4 — CID 121301017

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c2ccc(F)cc2O1
InChIInChI=1S/C22H20F3NO4/c1-20(2)11-15(14-5-4-13(23)10-17(14)28-20)26-19(27)21(7-8-21)12-3-6-16-18(9-12)30-22(24,25)29-16/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,26,27)/t15-/m1/s1
InChIKeyNYGSCGZLRDWSCH-OAHLLOKOSA-N
MW419.40 g/mol
LogP4.60
Rot. Bonds3

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 121301017) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-dimethyl-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-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
PubChem CID121301017
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c2ccc(F)cc2O1
InChIInChI=1S/C22H20F3NO4/c1-20(2)11-15(14-5-4-13(23)10-17(14)28-20)26-19(27)21(7-8-21)12-3-6-16-18(9-12)30-22(24,25)29-16/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,26,27)/t15-/m1/s1
InChIKeyNYGSCGZLRDWSCH-OAHLLOKOSA-N
XLogP4.60
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.60
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-dimethyl-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-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 121301017) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-dimethyl-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-dimethyl-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-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is CC1(C)C[C@@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c2ccc(F)cc2O1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
The InChIKey is NYGSCGZLRDWSCH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-20(2)11-15(14-5-4-13(23)10-17(14)28-20)26-19(27)21(7-8-21)12-3-6-16-18(9-12)30-22(24,25)29-16/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,26,27)/t15-/m1/s1.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 4.60, 3 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-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 121301017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).