1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone

C19H18F2N2O3 — CID 45178750

IUPAC1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H18F2N2O3/c20-15-5-4-13(9-16(15)21)22-14-2-1-7-23(10-14)19(24)12-3-6-17-18(8-12)26-11-25-17/h3-6,8-9,14,22H,1-2,7,10-11H2
InChIKeyHYMBHKDCHAQBSP-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.41
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone (PubChem CID 45178750) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone
PubChem CID45178750
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H18F2N2O3/c20-15-5-4-13(9-16(15)21)22-14-2-1-7-23(10-14)19(24)12-3-6-17-18(8-12)26-11-25-17/h3-6,8-9,14,22H,1-2,7,10-11H2
InChIKeyHYMBHKDCHAQBSP-UHFFFAOYSA-N
XLogP3.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42517146
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one
CID 42509413
methyl 4-[3-(3,4-difluoroanilino)piperidine-1-carbonyl]benzoate
CID 24793090
[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 26398252
[3-(3,4-difluoroanilino)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 24791780
(5-chloro-2-fluorophenyl)-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methanone
CID 42198210
[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]-quinolin-6-ylmethanone
CID 42292653
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
cyclopropyl-[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methanone
CID 25455171
[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 95725142
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618
N-[1-(3,4-difluorobenzoyl)piperidin-3-yl]acetamide
CID 47250997

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone (CID 45178750) is 1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCCC(Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone?
The InChIKey is HYMBHKDCHAQBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c20-15-5-4-13(9-16(15)21)22-14-2-1-7-23(10-14)19(24)12-3-6-17-18(8-12)26-11-25-17/h3-6,8-9,14,22H,1-2,7,10-11H2.
What are the key properties of 1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone has a molecular weight of 360.36 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-(3,4-difluoroanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 45178750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).