1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide

C26H21F2NO4 — CID 121301188

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
SMILESO=C(NC1CC(c2ccccc2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C26H21F2NO4/c27-26(28)32-21-11-10-17(14-23(21)33-26)25(12-13-25)24(30)29-19-15-22(16-6-2-1-3-7-16)31-20-9-5-4-8-18(19)20/h1-11,14,19,22H,12-13,15H2,(H,29,30)
InChIKeyWEPANVRUSUCVPC-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.42
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide (PubChem CID 121301188) has the molecular formula C26H21F2NO4 and a molecular weight of 449.45 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
PubChem CID121301188
Molecular FormulaC26H21F2NO4
Molecular Weight449.45 g/mol
Exact Mass449.14
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
SMILESO=C(NC1CC(c2ccccc2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C26H21F2NO4/c27-26(28)32-21-11-10-17(14-23(21)33-26)25(12-13-25)24(30)29-19-15-22(16-6-2-1-3-7-16)31-20-9-5-4-8-18(19)20/h1-11,14,19,22H,12-13,15H2,(H,29,30)
InChIKeyWEPANVRUSUCVPC-UHFFFAOYSA-N
XLogP5.42
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Galicaftor
CID 121301049
CFTR corrector 4
CID 121301295
Galicaftor (ABBV-2222)
CID 146013863
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 121301024
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 121301071
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 121301099
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-{(2R)-2-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl}cyclopropanecarboxamide
CID 121301194
3-[(2R,4R)-4-({[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 121301270
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropanecarboxamide
CID 121301272
3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
CID 121301281
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 121301297
3-((2R,4R)-4-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-7-(difluoromethoxy)chroman-2-yl)benzoic acid
CID 121301330

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide (CID 121301188) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide is O=C(NC1CC(c2ccccc2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide?
The InChIKey is WEPANVRUSUCVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO4/c27-26(28)32-21-11-10-17(14-23(21)33-26)25(12-13-25)24(30)29-19-15-22(16-6-2-1-3-7-16)31-20-9-5-4-8-18(19)20/h1-11,14,19,22H,12-13,15H2,(H,29,30).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 5.42, 4 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-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 121301188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).