3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one

C21H22F2N2O3 — CID 42509413

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H22F2N2O3/c22-17-6-5-15(11-18(17)23)24-16-2-1-9-25(12-16)21(26)8-4-14-3-7-19-20(10-14)28-13-27-19/h3,5-7,10-11,16,24H,1-2,4,8-9,12-13H2/t16-/m0/s1
InChIKeyYQIZMNNRDQJPPO-INIZCTEOSA-N
MW388.41 g/mol
LogP3.73
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one (PubChem CID 42509413) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one
PubChem CID42509413
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H22F2N2O3/c22-17-6-5-15(11-18(17)23)24-16-2-1-9-25(12-16)21(26)8-4-14-3-7-19-20(10-14)28-13-27-19/h3,5-7,10-11,16,24H,1-2,4,8-9,12-13H2/t16-/m0/s1
InChIKeyYQIZMNNRDQJPPO-INIZCTEOSA-N
XLogP3.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]propan-1-one
CID 42521512
1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 45178750
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 42475393
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 25377133
1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(oxazinan-2-yl)propan-1-one
CID 25377137
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
1-[3-(4-fluoroanilino)piperidin-1-yl]-3-phenylpropan-1-one
CID 24791061
1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 25278796
1-[3-(3,4-difluoroanilino)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 24819244
cyclopropyl-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 25455171

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one (CID 42509413) is 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one?
The InChIKey is YQIZMNNRDQJPPO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c22-17-6-5-15(11-18(17)23)24-16-2-1-9-25(12-16)21(26)8-4-14-3-7-19-20(10-14)28-13-27-19/h3,5-7,10-11,16,24H,1-2,4,8-9,12-13H2/t16-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one has a molecular weight of 388.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 42509413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).